HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11565",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11563",
"results": [
{
"id": "mp-1143551",
"created_at": "2022-09-04T14:40:34.530878Z",
"structure_string": "Si12 W8 O48\n1.0\n-5.998347 5.998347 5.998347\n5.998347 -5.998347 5.998347\n5.998347 5.998347 -5.998347\nSi W O\n12 8 48\ndirect\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.500000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.584694 0.892935 0.391145 O\n0.391145 0.584694 0.892935 O\n0.306451 0.308241 0.915306 O\n0.498210 0.607065 0.191759 O\n0.308241 0.892935 0.001790 O\n0.108855 0.001790 0.193549 O\n0.391145 0.306451 0.498210 O\n0.892935 0.391145 0.584694 O\n0.191759 0.193549 0.584694 O\n0.498210 0.391145 0.306451 O\n0.892935 0.001790 0.308241 O\n0.607065 0.915306 0.108855 O\n0.915306 0.108855 0.607065 O\n0.306451 0.498210 0.391145 O\n0.584694 0.191759 0.193549 O\n0.193549 0.584694 0.191759 O\n0.001790 0.308241 0.892935 O\n0.915306 0.306451 0.308241 O\n0.001790 0.193549 0.108855 O\n0.808241 0.806451 0.415306 O\n0.191759 0.498210 0.607065 O\n0.607065 0.191759 0.498210 O\n0.193549 0.108855 0.001790 O\n0.108855 0.607065 0.915306 O\n0.415306 0.107065 0.608855 O\n0.608855 0.415306 0.107065 O\n0.693549 0.691759 0.084694 O\n0.501790 0.392935 0.808241 O\n0.691759 0.107065 0.998210 O\n0.891145 0.998210 0.806451 O\n0.608855 0.693549 0.501790 O\n0.107065 0.608855 0.415306 O\n0.891145 0.392935 0.084694 O\n0.806451 0.891145 0.998210 O\n0.392935 0.808241 0.501790 O\n0.691759 0.084694 0.693549 O\n0.808241 0.501790 0.392935 O\n0.998210 0.806451 0.891145 O\n0.084694 0.693549 0.691759 O\n0.998210 0.691759 0.107065 O\n0.806451 0.415306 0.808241 O\n0.415306 0.808241 0.806451 O\n0.693549 0.501790 0.608855 O\n0.084694 0.891145 0.392935 O\n0.392935 0.084694 0.891145 O\n0.107065 0.998210 0.691759 O\n0.501790 0.608855 0.693549 O\n0.308241 0.915306 0.306451 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Si",
"W",
"O"
],
"chemical_system": "O-Si-W",
"density": 4.9544166546516495,
"density_atomic": 0.07876878817306371,
"volume": 863.2861007153812,
"volume_molar": 7.645338845087591,
"formula_full": "Si12 W8 O48",
"formula_reduced": "Si3(WO6)2",
"formula_anonymous": "A2B3C12",
"energy": -584.4841178300001,
"energy_per_atom": -8.59535467397059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.00411783,
"band_gap": 3.0736,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.033000Z",
"spacegroup": 230
},
{
"id": "mp-685945",
"created_at": "2022-09-04T14:45:38.421576Z",
"structure_string": "Er14 Ti10 O41\n1.0\n3.646293 6.299717 0.000000\n-3.646293 6.299717 0.000000\n0.000000 0.165942 17.452129\nEr Ti O\n14 10 41\ndirect\n0.161456 0.161456 0.817827 Er\n0.670760 0.670760 0.832601 Er\n0.990799 0.990799 0.999475 Er\n0.517433 0.517433 0.007899 Er\n0.153426 0.669100 0.831710 Er\n0.008703 0.008703 0.497155 Er\n0.669100 0.153426 0.831710 Er\n0.834315 0.834315 0.670813 Er\n0.010058 0.482887 0.496601 Er\n0.166263 0.166263 0.330622 Er\n0.833678 0.325859 0.170339 Er\n0.482887 0.010058 0.496601 Er\n0.325859 0.833678 0.170339 Er\n0.334827 0.334827 0.168542 Er\n0.006553 0.485208 0.998461 Ti\n0.485208 0.006553 0.998461 Ti\n0.349991 0.802158 0.660234 Ti\n0.802158 0.349991 0.660234 Ti\n0.347872 0.347872 0.661892 Ti\n0.666196 0.165170 0.335823 Ti\n0.834950 0.834950 0.167616 Ti\n0.165170 0.666196 0.335823 Ti\n0.499357 0.499357 0.513327 Ti\n0.666786 0.666786 0.336108 Ti\n0.345562 0.815059 0.781014 O\n0.695767 0.695767 0.972330 O\n0.186920 0.642978 0.961674 O\n0.815059 0.345562 0.781014 O\n0.499032 0.499032 0.625229 O\n0.652715 0.195210 0.452445 O\n0.031502 0.031502 0.635196 O\n0.006973 0.006973 0.875783 O\n0.661347 0.177689 0.691276 O\n0.642978 0.186920 0.961674 O\n0.334663 0.334663 0.779333 O\n0.437121 0.031569 0.635785 O\n0.451246 0.014820 0.890032 O\n0.195210 0.652715 0.452445 O\n0.827943 0.827943 0.791781 O\n0.177689 0.661347 0.691276 O\n0.363773 0.363773 0.314886 O\n0.975440 0.590114 0.106009 O\n0.347385 0.347385 0.545381 O\n0.971009 0.555246 0.361033 O\n0.031569 0.437121 0.635785 O\n0.649054 0.649054 0.450912 O\n0.014820 0.451246 0.890032 O\n0.660744 0.660744 0.688455 O\n0.803804 0.347742 0.545261 O\n0.772195 0.364375 0.310479 O\n0.590114 0.975440 0.106009 O\n0.167286 0.167286 0.455133 O\n0.169803 0.169803 0.206812 O\n0.555246 0.971009 0.361033 O\n0.698475 0.698475 0.225793 O\n0.322565 0.883790 0.037073 O\n0.364375 0.772195 0.310479 O\n0.973496 0.973496 0.359780 O\n0.981059 0.981059 0.126949 O\n0.347742 0.803804 0.545261 O\n0.115727 0.683385 0.227602 O\n0.500531 0.500531 0.129350 O\n0.883790 0.322565 0.037073 O\n0.683385 0.115727 0.227602 O\n0.277749 0.277749 0.035652 O\n",
"nsites": 65,
"nelements": 3,
"elements": [
"Er",
"Ti",
"O"
],
"chemical_system": "Er-O-Ti",
"density": 7.1996562068781325,
"density_atomic": 0.08107040499101209,
"volume": 801.7722374423349,
"volume_molar": 7.428285032827512,
"formula_full": "Er14 Ti10 O41",
"formula_reduced": "Er14Ti10O41",
"formula_anonymous": "A10B14C41",
"energy": -584.49148858,
"energy_per_atom": -8.992176747384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.32448858,
"band_gap": 0.976,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.137000Z",
"spacegroup": 8
},
{
"id": "mp-695906",
"created_at": "2022-09-04T14:47:25.441793Z",
"structure_string": "Rb4 Sm4 H32 S8 O48\n1.0\n19.144285 0.000000 0.000000\n0.000000 6.707746 0.000000\n0.000000 0.876838 8.614720\nRb Sm H S O\n4 4 32 8 48\ndirect\n0.718242 0.351395 0.619200 Rb\n0.218242 0.648605 0.880800 Rb\n0.281758 0.648605 0.380800 Rb\n0.781758 0.351395 0.119200 Rb\n0.621858 0.845503 0.283198 Sm\n0.121858 0.154497 0.216802 Sm\n0.378142 0.154497 0.716802 Sm\n0.878142 0.845503 0.783198 Sm\n0.907876 0.865893 0.442092 H\n0.407876 0.134107 0.057908 H\n0.092124 0.134107 0.557908 H\n0.592124 0.865893 0.942092 H\n0.977113 0.752593 0.487821 H\n0.477113 0.247407 0.012179 H\n0.022887 0.247407 0.512179 H\n0.522887 0.752593 0.987821 H\n0.637134 0.809850 0.646408 H\n0.137134 0.190150 0.853592 H\n0.362866 0.190150 0.353592 H\n0.862866 0.809850 0.146408 H\n0.567935 0.702835 0.610371 H\n0.067935 0.297165 0.889629 H\n0.432065 0.297165 0.389629 H\n0.932065 0.702835 0.110371 H\n0.603245 0.301032 0.946992 H\n0.103245 0.698968 0.553008 H\n0.396755 0.698968 0.053008 H\n0.896755 0.301032 0.446992 H\n0.570383 0.480008 0.836949 H\n0.070383 0.519992 0.663051 H\n0.429617 0.519992 0.163051 H\n0.929617 0.480008 0.336949 H\n0.527032 0.171585 0.568027 H\n0.027032 0.828415 0.931973 H\n0.472968 0.828415 0.431973 H\n0.972968 0.171585 0.068027 H\n0.535757 0.233132 0.739416 H\n0.035757 0.766868 0.760584 H\n0.464243 0.766868 0.260584 H\n0.964243 0.233132 0.239416 H\n0.776307 0.873407 0.405796 S\n0.276307 0.126593 0.094204 S\n0.223693 0.126593 0.594204 S\n0.723693 0.873407 0.905796 S\n0.575608 0.302086 0.271901 S\n0.075608 0.697914 0.228099 S\n0.424392 0.697914 0.728099 S\n0.924392 0.302086 0.771901 S\n0.659598 0.912961 0.809664 O\n0.159598 0.087039 0.690336 O\n0.340402 0.087039 0.190336 O\n0.840402 0.912961 0.309664 O\n0.795423 0.860802 0.572471 O\n0.295423 0.139198 0.927529 O\n0.204577 0.139198 0.427529 O\n0.704577 0.860802 0.072471 O\n0.775456 0.040370 0.871278 O\n0.275456 0.959630 0.628722 O\n0.224544 0.959630 0.128722 O\n0.724544 0.040370 0.371278 O\n0.759801 0.685590 0.871231 O\n0.259801 0.314410 0.628769 O\n0.240199 0.314410 0.128769 O\n0.740199 0.685590 0.371231 O\n0.882593 0.484331 0.790383 O\n0.382593 0.515669 0.709617 O\n0.117407 0.515669 0.209617 O\n0.617407 0.484331 0.290383 O\n0.501583 0.350818 0.237884 O\n0.001583 0.649182 0.262116 O\n0.498417 0.649182 0.762116 O\n0.998417 0.350818 0.737884 O\n0.892915 0.193723 0.644142 O\n0.392915 0.806277 0.855858 O\n0.107085 0.806277 0.355858 O\n0.607085 0.193723 0.144142 O\n0.918652 0.156534 0.914732 O\n0.418652 0.843466 0.585268 O\n0.081348 0.843466 0.085268 O\n0.581348 0.156534 0.414732 O\n0.936078 0.810153 0.532901 O\n0.436078 0.189847 0.967099 O\n0.063922 0.189847 0.467099 O\n0.563922 0.810153 0.032901 O\n0.613802 0.739559 0.563940 O\n0.113802 0.260441 0.936060 O\n0.386198 0.260441 0.436060 O\n0.886198 0.739559 0.063940 O\n0.596336 0.353348 0.837262 O\n0.096336 0.646652 0.662738 O\n0.403664 0.646652 0.162738 O\n0.903664 0.353348 0.337262 O\n0.500504 0.188933 0.664580 O\n0.000504 0.811067 0.835420 O\n0.499496 0.811067 0.335420 O\n0.999496 0.188933 0.164580 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Rb",
"Sm",
"H",
"S",
"O"
],
"chemical_system": "H-O-Rb-S-Sm",
"density": 3.002164126301487,
"density_atomic": 0.08677893316832498,
"volume": 1106.2592785485035,
"volume_molar": 6.939634471328267,
"formula_full": "Rb4 Sm4 H32 S8 O48",
"formula_reduced": "RbSmH8(SO6)2",
"formula_anonymous": "ABC2D8E12",
"energy": -584.51938775,
"energy_per_atom": -6.088743622395833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.54338775,
"band_gap": 5.1941,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.575000Z",
"spacegroup": 14
},
{
"id": "mp-530933",
"created_at": "2022-09-04T14:40:13.098917Z",
"structure_string": "Li40 P16 N40\n1.0\n8.632802 0.000000 0.000000\n0.000000 8.879285 0.000000\n0.000000 0.000000 12.432934\nLi P N\n40 16 40\ndirect\n0.250000 0.822676 0.283376 Li\n0.250000 0.011489 0.385084 Li\n0.524521 0.174032 0.600436 Li\n0.750000 0.488511 0.885084 Li\n0.750000 0.677324 0.783376 Li\n0.524521 0.674032 0.899564 Li\n0.445326 0.684344 0.122888 Li\n0.054674 0.684344 0.122888 Li\n0.250000 0.757443 0.747283 Li\n0.554674 0.815656 0.622888 Li\n0.500000 0.000000 0.000000 Li\n0.750000 0.964633 0.823481 Li\n0.750000 0.007409 0.432192 Li\n0.445326 0.184344 0.377112 Li\n0.975479 0.174032 0.600436 Li\n0.054674 0.184344 0.377112 Li\n0.750000 0.242557 0.252717 Li\n0.024521 0.325968 0.100436 Li\n0.554674 0.315656 0.877112 Li\n0.475479 0.325968 0.100436 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.507409 0.067808 Li\n0.250000 0.511489 0.114916 Li\n0.250000 0.535367 0.323481 Li\n0.750000 0.464633 0.676519 Li\n0.250000 0.492591 0.932192 Li\n0.000000 0.500000 0.500000 Li\n0.975479 0.674032 0.899564 Li\n0.750000 0.742557 0.247283 Li\n0.945326 0.815656 0.622888 Li\n0.475479 0.825968 0.399564 Li\n0.024521 0.825968 0.399564 Li\n0.000000 0.000000 0.000000 Li\n0.250000 0.992591 0.567808 Li\n0.750000 0.988511 0.614916 Li\n0.250000 0.035367 0.176519 Li\n0.750000 0.177324 0.716624 Li\n0.250000 0.257443 0.752717 Li\n0.945326 0.315656 0.877112 Li\n0.250000 0.322676 0.216624 Li\n0.416574 0.507791 0.706749 P\n0.250000 0.840387 0.952842 P\n0.750000 0.837043 0.040537 P\n0.416574 0.007791 0.793251 P\n0.583426 0.992209 0.206749 P\n0.916574 0.992209 0.206749 P\n0.250000 0.162957 0.959463 P\n0.750000 0.159613 0.047158 P\n0.750000 0.337043 0.459463 P\n0.250000 0.340387 0.547158 P\n0.916574 0.492209 0.293251 P\n0.583426 0.492209 0.293251 P\n0.083426 0.507791 0.706749 P\n0.750000 0.659613 0.452842 P\n0.250000 0.662957 0.540537 P\n0.083426 0.007791 0.793251 P\n0.405822 0.354124 0.628223 N\n0.250000 0.508956 0.777989 N\n0.568593 0.511507 0.780972 N\n0.404670 0.656664 0.622754 N\n0.750000 0.694343 0.961064 N\n0.250000 0.688337 0.022482 N\n0.904670 0.843336 0.122754 N\n0.405822 0.854124 0.871777 N\n0.595330 0.843336 0.122754 N\n0.750000 0.991044 0.277989 N\n0.568593 0.011507 0.719028 N\n0.250000 0.998478 0.026367 N\n0.750000 0.001522 0.973633 N\n0.431407 0.988493 0.280972 N\n0.068593 0.988493 0.280972 N\n0.905822 0.145876 0.128223 N\n0.404670 0.156664 0.877246 N\n0.594178 0.145876 0.128223 N\n0.250000 0.188337 0.477518 N\n0.750000 0.194343 0.538936 N\n0.750000 0.311663 0.977518 N\n0.250000 0.305657 0.038936 N\n0.904670 0.343336 0.377246 N\n0.094178 0.354124 0.628223 N\n0.595330 0.343336 0.377246 N\n0.750000 0.491044 0.222011 N\n0.068593 0.488493 0.219028 N\n0.750000 0.501522 0.526367 N\n0.250000 0.498478 0.473633 N\n0.931407 0.511507 0.780972 N\n0.431407 0.488493 0.219028 N\n0.594178 0.645876 0.371777 N\n0.905822 0.645876 0.371777 N\n0.095330 0.656664 0.622754 N\n0.750000 0.811663 0.522482 N\n0.250000 0.805657 0.461064 N\n0.094178 0.854124 0.871777 N\n0.931407 0.011507 0.719028 N\n0.250000 0.008956 0.722011 N\n0.095330 0.156664 0.877246 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"P",
"N"
],
"chemical_system": "Li-N-P",
"density": 2.3234582208832983,
"density_atomic": 0.10073208629158108,
"volume": 953.0230489033704,
"volume_molar": 5.978373904187979,
"formula_full": "Li40 P16 N40",
"formula_reduced": "Li5P2N5",
"formula_anonymous": "A2B5C5",
"energy": -584.55418195,
"energy_per_atom": -6.089106061979167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.11418195,
"band_gap": 3.5008000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.813000Z",
"spacegroup": 62
},
{
"id": "mp-866787",
"created_at": "2022-09-04T14:46:52.651133Z",
"structure_string": "Ca24 Sn24 S72\n1.0\n1.611635 -7.000392 0.000000\n-13.375690 -6.765074 7.067173\n-11.850916 -6.414039 -24.472395\nCa Sn S\n24 24 72\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.938100 0.750000 0.250000 Ca\n0.061900 0.250000 0.750000 Ca\n0.241513 0.475036 0.457751 Ca\n0.174299 0.024964 0.042249 Ca\n0.758487 0.524964 0.542249 Ca\n0.825701 0.975036 0.957751 Ca\n0.469896 0.149975 0.424746 Ca\n0.044617 0.350025 0.075254 Ca\n0.530104 0.850025 0.575254 Ca\n0.955383 0.649975 0.924746 Ca\n0.376182 0.564472 0.315907 Ca\n0.256561 0.935528 0.184093 Ca\n0.623818 0.435528 0.684093 Ca\n0.743439 0.064472 0.815907 Ca\n0.503357 0.853799 0.876118 Ca\n0.233275 0.646201 0.623882 Ca\n0.496643 0.146201 0.123882 Ca\n0.766725 0.353799 0.376118 Ca\n0.397454 0.950576 0.725156 Ca\n0.073186 0.549424 0.774844 Ca\n0.602546 0.049424 0.274844 Ca\n0.926814 0.450576 0.225156 Ca\n0.439727 0.294169 0.282035 Sn\n0.015931 0.205831 0.217965 Sn\n0.560273 0.705831 0.717965 Sn\n0.984069 0.794169 0.782035 Sn\n0.586014 0.561120 0.860417 Sn\n0.007551 0.938880 0.639583 Sn\n0.413986 0.438880 0.139583 Sn\n0.992449 0.061120 0.360417 Sn\n0.231582 0.122092 0.887395 Sn\n0.241068 0.377908 0.612605 Sn\n0.768418 0.877908 0.112605 Sn\n0.758932 0.622092 0.387395 Sn\n0.635963 0.863719 0.401606 Sn\n0.901289 0.636281 0.098394 Sn\n0.364037 0.136281 0.598394 Sn\n0.098711 0.363719 0.901606 Sn\n0.277388 0.743489 0.015819 Sn\n0.036695 0.756511 0.484181 Sn\n0.722612 0.256511 0.984181 Sn\n0.963305 0.243489 0.515819 Sn\n0.611508 0.348810 0.827226 Sn\n0.787543 0.151190 0.672774 Sn\n0.388492 0.651190 0.172774 Sn\n0.212457 0.848810 0.327226 Sn\n0.308925 0.334191 0.406743 S\n0.049858 0.165809 0.093257 S\n0.691075 0.665810 0.593257 S\n0.950142 0.834190 0.906743 S\n0.595719 0.406933 0.292050 S\n0.294701 0.093067 0.207950 S\n0.404281 0.593067 0.707950 S\n0.705299 0.906933 0.792050 S\n0.068722 0.410521 0.318226 S\n0.797470 0.089479 0.181774 S\n0.931278 0.589479 0.681774 S\n0.202530 0.910521 0.818226 S\n0.565761 0.631762 0.940354 S\n0.137877 0.868238 0.559646 S\n0.434239 0.368238 0.059646 S\n0.862123 0.131762 0.440354 S\n0.156188 0.677573 0.825790 S\n0.659551 0.822427 0.674210 S\n0.843812 0.322427 0.174210 S\n0.340449 0.177573 0.325790 S\n0.728086 0.690759 0.790740 S\n0.209585 0.809241 0.709260 S\n0.271914 0.309241 0.209260 S\n0.790415 0.190759 0.290740 S\n0.397811 0.148092 0.783078 S\n0.328982 0.351908 0.716922 S\n0.602189 0.851908 0.216922 S\n0.671018 0.648092 0.283078 S\n0.060794 0.004080 0.865615 S\n0.930490 0.495920 0.634385 S\n0.939206 0.995920 0.134385 S\n0.069510 0.504080 0.365615 S\n0.660595 0.010708 0.372217 S\n0.043521 0.489292 0.127783 S\n0.339405 0.989292 0.627783 S\n0.956479 0.510708 0.872217 S\n0.739401 0.886380 0.485587 S\n0.111368 0.613620 0.014413 S\n0.260599 0.113620 0.514413 S\n0.888632 0.386380 0.985587 S\n0.228937 0.910496 0.405380 S\n0.544813 0.589504 0.094620 S\n0.771063 0.089504 0.594620 S\n0.455187 0.410496 0.905380 S\n0.008976 0.888291 0.034266 S\n0.931532 0.611709 0.465734 S\n0.991024 0.111709 0.965734 S\n0.068468 0.388291 0.534266 S\n0.221775 0.761061 0.923621 S\n0.906457 0.738939 0.576379 S\n0.778225 0.238939 0.076379 S\n0.093543 0.261061 0.423621 S\n0.727921 0.805951 0.956649 S\n0.490521 0.694049 0.543351 S\n0.272079 0.194049 0.043351 S\n0.509479 0.305951 0.456649 S\n0.825434 0.219199 0.840051 S\n0.884684 0.280801 0.659949 S\n0.174566 0.780801 0.159949 S\n0.115316 0.719199 0.340051 S\n0.298275 0.380406 0.790841 S\n0.469521 0.119594 0.709159 S\n0.701725 0.619594 0.209159 S\n0.530479 0.880406 0.290841 S\n0.812493 0.417352 0.770025 S\n-0.000130 0.082648 0.729975 S\n0.187507 0.582648 0.229975 S\n0.000130 0.917352 0.270025 S\n0.521986 0.011628 0.905764 S\n0.439379 0.488372 0.594236 S\n0.478014 0.988372 0.094236 S\n0.560621 0.511628 0.405764 S\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.1581530095876613,
"density_atomic": 0.03729433329266467,
"volume": 3217.6470097563724,
"volume_molar": 16.147602673954975,
"formula_full": "Ca24 Sn24 S72",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -584.56516125,
"energy_per_atom": -4.87137634375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -548.34916125,
"band_gap": 1.2199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.315000Z",
"spacegroup": 15
},
{
"id": "mp-1211226",
"created_at": "2022-09-04T14:40:36.030018Z",
"structure_string": "Li12 Y12 Te8 O48\n1.0\n-6.215615 6.215615 6.215615\n6.215615 -6.215615 6.215615\n6.215615 6.215615 -6.215615\nLi Y Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Y\n0.750000 0.625000 0.875000 Y\n0.750000 0.125000 0.375000 Y\n0.125000 0.250000 0.375000 Y\n0.375000 0.750000 0.125000 Y\n0.250000 0.875000 0.625000 Y\n0.875000 0.750000 0.625000 Y\n0.625000 0.250000 0.875000 Y\n0.375000 0.125000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.125000 0.375000 0.750000 Y\n0.875000 0.625000 0.250000 Y\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.472773 0.379958 0.301075 O\n0.527227 0.620042 0.698925 O\n0.578883 0.171698 0.198925 O\n0.921117 0.120042 0.592815 O\n0.301075 0.472773 0.379958 O\n0.328302 0.921117 0.301075 O\n0.421117 0.828302 0.801075 O\n0.078883 0.879958 0.407185 O\n0.698925 0.527227 0.620042 O\n0.671698 0.078883 0.698925 O\n0.027227 0.328302 0.907185 O\n0.198925 0.578883 0.171698 O\n0.120042 0.027227 0.198925 O\n0.972773 0.671698 0.092815 O\n0.801075 0.421117 0.828302 O\n0.879958 0.972773 0.801075 O\n0.592815 0.921117 0.120042 O\n0.171698 0.472773 0.592815 O\n0.407185 0.078883 0.879958 O\n0.828302 0.527227 0.407185 O\n0.907185 0.027227 0.328302 O\n0.379958 0.578883 0.907185 O\n0.092815 0.972773 0.671698 O\n0.620042 0.421117 0.092815 O\n0.379958 0.301075 0.472773 O\n0.578883 0.907185 0.379958 O\n0.620042 0.698925 0.527227 O\n0.421117 0.092815 0.620042 O\n0.120042 0.592815 0.921117 O\n0.027227 0.198925 0.120042 O\n0.879958 0.407185 0.078883 O\n0.972773 0.801075 0.879958 O\n0.328302 0.907185 0.027227 O\n0.921117 0.301075 0.328302 O\n0.671698 0.092815 0.972773 O\n0.078883 0.698925 0.671698 O\n0.171698 0.198925 0.578883 O\n0.472773 0.592815 0.171698 O\n0.828302 0.801075 0.421117 O\n0.527227 0.407185 0.828302 O\n0.301075 0.328302 0.921117 O\n0.698925 0.671698 0.078883 O\n0.198925 0.120042 0.027227 O\n0.801075 0.879958 0.972773 O\n0.907185 0.379958 0.578883 O\n0.092815 0.620042 0.421117 O\n0.592815 0.171698 0.472773 O\n0.407185 0.828302 0.527227 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Y",
"Te",
"O"
],
"chemical_system": "Li-O-Te-Y",
"density": 5.080734868137348,
"density_atomic": 0.08328708789586531,
"volume": 960.5330432494508,
"volume_molar": 7.2305814888492,
"formula_full": "Li12 Y12 Te8 O48",
"formula_reduced": "Li3Y3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -584.57290722,
"energy_per_atom": -7.30716134025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.59690722,
"band_gap": 3.2397,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0548654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.672000Z",
"spacegroup": 230
},
{
"id": "mp-29546",
"created_at": "2022-09-04T14:47:19.186058Z",
"structure_string": "Sr52 Mg8 Si80\n1.0\n9.838278 0.000000 0.000000\n0.000000 15.281498 0.000000\n0.000000 0.000000 23.351256\nMg Si Sr\n8 80 52\ndirect\n0.000000 0.070590 0.290872 Mg\n0.000000 0.929410 0.709128 Mg\n0.000000 0.570590 0.209128 Mg\n0.000000 0.429410 0.790872 Mg\n0.500000 0.288075 0.166194 Mg\n0.500000 0.711925 0.833806 Mg\n0.500000 0.788075 0.333806 Mg\n0.500000 0.211925 0.666194 Mg\n0.000000 0.552967 0.086684 Si\n0.000000 0.447033 0.913316 Si\n0.000000 0.052967 0.413316 Si\n0.000000 0.947033 0.586684 Si\n0.000000 0.669088 0.018165 Si\n0.000000 0.330912 0.981835 Si\n0.000000 0.169088 0.481835 Si\n0.000000 0.830912 0.518165 Si\n0.000000 0.816634 0.056275 Si\n0.000000 0.183366 0.943725 Si\n0.000000 0.316634 0.443725 Si\n0.000000 0.683366 0.556275 Si\n0.000000 0.859557 0.153843 Si\n0.000000 0.140443 0.846157 Si\n0.000000 0.359557 0.346157 Si\n0.000000 0.640443 0.653843 Si\n0.000000 0.254832 0.269674 Si\n0.000000 0.745168 0.730326 Si\n0.000000 0.754832 0.230326 Si\n0.000000 0.245168 0.769674 Si\n0.000000 0.010799 0.179221 Si\n0.000000 0.989201 0.820779 Si\n0.000000 0.510799 0.320779 Si\n0.000000 0.489201 0.679221 Si\n0.000000 0.125592 0.108674 Si\n0.000000 0.874408 0.891326 Si\n0.000000 0.625592 0.391326 Si\n0.000000 0.374408 0.608674 Si\n0.000000 0.926322 0.986167 Si\n0.000000 0.073678 0.013833 Si\n0.000000 0.426322 0.513833 Si\n0.000000 0.573678 0.486167 Si\n0.198256 0.514290 0.142469 Si\n0.198256 0.485710 0.857530 Si\n0.801744 0.014290 0.357530 Si\n0.801744 0.985710 0.642470 Si\n0.801744 0.485710 0.857530 Si\n0.801744 0.514290 0.142469 Si\n0.198256 0.985710 0.642470 Si\n0.198256 0.014290 0.357530 Si\n0.301590 0.378565 0.119415 Si\n0.301590 0.621435 0.880585 Si\n0.698410 0.878565 0.380585 Si\n0.698410 0.121435 0.619415 Si\n0.698410 0.621435 0.880585 Si\n0.698410 0.378565 0.119415 Si\n0.301590 0.121435 0.619415 Si\n0.301590 0.878565 0.380585 Si\n0.500000 0.613942 0.941313 Si\n0.500000 0.386058 0.058687 Si\n0.500000 0.113942 0.558687 Si\n0.500000 0.886058 0.441313 Si\n0.500000 0.660121 0.038935 Si\n0.500000 0.339879 0.961065 Si\n0.500000 0.160121 0.461065 Si\n0.500000 0.839879 0.538935 Si\n0.500000 0.816303 0.056201 Si\n0.500000 0.183697 0.943799 Si\n0.500000 0.316303 0.443799 Si\n0.500000 0.683697 0.556201 Si\n0.500000 0.858637 0.153268 Si\n0.500000 0.141363 0.846732 Si\n0.500000 0.358637 0.346732 Si\n0.500000 0.641363 0.653268 Si\n0.500000 0.240852 0.281279 Si\n0.500000 0.759148 0.718721 Si\n0.500000 0.740852 0.218721 Si\n0.500000 0.259148 0.781279 Si\n0.500000 0.994277 0.814462 Si\n0.500000 0.005723 0.185538 Si\n0.500000 0.494277 0.685538 Si\n0.500000 0.505723 0.314462 Si\n0.500000 0.881615 0.886341 Si\n0.500000 0.118385 0.113659 Si\n0.500000 0.381615 0.613659 Si\n0.500000 0.618385 0.386341 Si\n0.500000 0.926556 0.984976 Si\n0.500000 0.073444 0.015024 Si\n0.500000 0.426556 0.515024 Si\n0.500000 0.573444 0.484976 Si\n0.748379 0.000000 0.500000 Sr\n0.251621 0.500000 0.000000 Sr\n0.251621 0.000000 0.500000 Sr\n0.748379 0.500000 0.000000 Sr\n0.000000 0.654531 0.875703 Sr\n0.000000 0.345469 0.124297 Sr\n0.000000 0.154531 0.624297 Sr\n0.000000 0.845469 0.375703 Sr\n0.500000 0.541266 0.157306 Sr\n0.500000 0.458734 0.842694 Sr\n0.500000 0.041266 0.342694 Sr\n0.500000 0.958734 0.657306 Sr\n0.263503 0.776818 0.963937 Sr\n0.263503 0.223182 0.036063 Sr\n0.736497 0.276818 0.536063 Sr\n0.736497 0.723182 0.463937 Sr\n0.736497 0.223182 0.036063 Sr\n0.736497 0.776818 0.963937 Sr\n0.263503 0.723182 0.463937 Sr\n0.263503 0.276818 0.536063 Sr\n0.236699 0.712792 0.124446 Sr\n0.236699 0.287208 0.875554 Sr\n0.763301 0.212792 0.375554 Sr\n0.763301 0.787208 0.624446 Sr\n0.763301 0.287208 0.875554 Sr\n0.763301 0.712792 0.124446 Sr\n0.236699 0.787208 0.624446 Sr\n0.236699 0.212792 0.375554 Sr\n0.250331 0.970496 0.084990 Sr\n0.250331 0.029504 0.915010 Sr\n0.749669 0.470496 0.415010 Sr\n0.749669 0.529504 0.584990 Sr\n0.749669 0.029504 0.915010 Sr\n0.749669 0.970496 0.084990 Sr\n0.250331 0.529504 0.584990 Sr\n0.250331 0.470496 0.415010 Sr\n0.249439 0.650059 0.294674 Sr\n0.249439 0.349941 0.705326 Sr\n0.750561 0.150059 0.205326 Sr\n0.750561 0.849941 0.794674 Sr\n0.750561 0.349941 0.705326 Sr\n0.750561 0.650059 0.294674 Sr\n0.249439 0.849941 0.794674 Sr\n0.249439 0.150059 0.205326 Sr\n0.249312 0.394742 0.255504 Sr\n0.249312 0.605258 0.744496 Sr\n0.750688 0.894742 0.244496 Sr\n0.750688 0.105258 0.755504 Sr\n0.750688 0.605258 0.744496 Sr\n0.750688 0.394742 0.255504 Sr\n0.249312 0.105258 0.755504 Sr\n0.249312 0.894742 0.244496 Sr\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Sr"
],
"chemical_system": "Mg-Si-Sr",
"density": 3.3097712689554903,
"density_atomic": 0.03987794513015833,
"volume": 3510.7124888970966,
"volume_molar": 15.101431982877324,
"formula_full": "Sr52 Mg8 Si80",
"formula_reduced": "Sr13(MgSi10)2",
"formula_anonymous": "A2B13C20",
"energy": -584.6065023000001,
"energy_per_atom": -4.175760730714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.2865023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.162000Z",
"spacegroup": 55
},
{
"id": "mp-1210008",
"created_at": "2022-09-04T14:40:23.689101Z",
"structure_string": "Pr8 Mo12 O48\n1.0\n10.738894 0.000000 0.000000\n0.000000 10.768471 0.000000\n0.000000 0.000000 11.071157\nPr Mo O\n8 12 48\ndirect\n0.007392 0.189031 0.474576 Pr\n0.992608 0.810969 0.474576 Pr\n0.507392 0.310969 0.474576 Pr\n0.492608 0.689031 0.474576 Pr\n0.310518 0.004998 0.999771 Pr\n0.689482 0.995002 0.999771 Pr\n0.810518 0.495002 0.999771 Pr\n0.189482 0.504998 0.999771 Pr\n0.496620 0.293107 0.094657 Mo\n0.503380 0.706893 0.094657 Mo\n0.996620 0.206893 0.094657 Mo\n0.003380 0.793107 0.094657 Mo\n0.293939 0.011468 0.380162 Mo\n0.706061 0.988532 0.380162 Mo\n0.793939 0.488532 0.380162 Mo\n0.206061 0.511468 0.380162 Mo\n0.257376 0.256689 0.737498 Mo\n0.742624 0.743311 0.737498 Mo\n0.757376 0.243311 0.737498 Mo\n0.242624 0.756689 0.737498 Mo\n0.006329 0.370001 0.048236 O\n0.993671 0.629999 0.048236 O\n0.506329 0.129999 0.048236 O\n0.493671 0.870001 0.048236 O\n0.307094 0.010950 0.220404 O\n0.692906 0.989050 0.220404 O\n0.807094 0.489050 0.220404 O\n0.192906 0.510950 0.220404 O\n0.183124 0.372160 0.829232 O\n0.816876 0.627840 0.829232 O\n0.683124 0.127840 0.829232 O\n0.316876 0.872160 0.829232 O\n0.115862 0.388019 0.443300 O\n0.884138 0.611981 0.443300 O\n0.615862 0.111981 0.443300 O\n0.384138 0.888019 0.443300 O\n0.342328 0.161598 0.430964 O\n0.657672 0.838402 0.430964 O\n0.842328 0.338402 0.430964 O\n0.157672 0.661598 0.430964 O\n0.373923 0.328460 0.645205 O\n0.626077 0.671540 0.645205 O\n0.873923 0.171540 0.645205 O\n0.126077 0.828460 0.645205 O\n0.369363 0.493984 0.425429 O\n0.630637 0.506016 0.425429 O\n0.869363 0.006016 0.425429 O\n0.130637 0.993984 0.425429 O\n0.114079 0.117888 0.019732 O\n0.885921 0.882112 0.019732 O\n0.614079 0.382112 0.019732 O\n0.385921 0.617888 0.019732 O\n0.146402 0.181532 0.641059 O\n0.853598 0.818468 0.641059 O\n0.646402 0.318468 0.641059 O\n0.353598 0.681532 0.641059 O\n0.329292 0.144417 0.834242 O\n0.670708 0.855583 0.834242 O\n0.829292 0.355583 0.834242 O\n0.170708 0.644417 0.834242 O\n0.343387 0.344286 0.056635 O\n0.656613 0.655714 0.056635 O\n0.843387 0.155714 0.056635 O\n0.156613 0.844286 0.056635 O\n0.020075 0.194779 0.253236 O\n0.979924 0.805221 0.253236 O\n0.520076 0.305221 0.253236 O\n0.479925 0.694779 0.253236 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 3.9513494504719606,
"density_atomic": 0.05311318004752434,
"volume": 1280.2848547037722,
"volume_molar": 11.338317070473918,
"formula_full": "Pr8 Mo12 O48",
"formula_reduced": "Pr2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -584.66237028,
"energy_per_atom": -8.597976033529411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.26237028,
"band_gap": 3.7771,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.433000Z",
"spacegroup": 32
},
{
"id": "mp-571312",
"created_at": "2022-09-04T14:40:43.701849Z",
"structure_string": "Ce20 Si12 N36\n1.0\n5.282451 -5.627154 0.000000\n5.282451 5.627154 0.000000\n0.000000 0.000000 15.748586\nCe Si N\n20 12 36\ndirect\n0.014781 0.985219 0.661428 Ce\n0.994296 0.005704 0.888151 Ce\n0.985219 0.014781 0.338572 Ce\n0.704774 0.704774 0.000000 Ce\n0.955718 0.468632 0.627936 Ce\n0.795226 0.795226 0.500000 Ce\n0.514781 0.485219 0.838572 Ce\n0.505704 0.494296 0.388151 Ce\n0.295226 0.295226 0.000000 Ce\n0.485219 0.514781 0.161428 Ce\n0.544282 0.031368 0.127936 Ce\n0.494296 0.505704 0.611849 Ce\n0.031368 0.544282 0.872064 Ce\n0.468632 0.955718 0.372064 Ce\n0.204774 0.204774 0.500000 Ce\n0.968632 0.455718 0.127936 Ce\n0.005704 0.994296 0.111849 Ce\n0.044282 0.531368 0.372064 Ce\n0.531368 0.044282 0.627936 Ce\n0.455718 0.968632 0.872064 Ce\n0.726814 0.273186 0.273059 Si\n0.273186 0.726814 0.726941 Si\n0.760417 0.239583 0.983947 Si\n0.715954 0.784046 0.750000 Si\n0.239583 0.760417 0.016053 Si\n0.260417 0.739583 0.516053 Si\n0.739583 0.260417 0.483947 Si\n0.773186 0.226814 0.773059 Si\n0.215954 0.284046 0.750000 Si\n0.784046 0.715954 0.250000 Si\n0.284046 0.215954 0.250000 Si\n0.226814 0.773186 0.226941 Si\n0.987598 0.277981 0.998614 N\n0.743459 0.006917 0.758401 N\n0.635806 0.364194 0.050282 N\n0.303739 0.226248 0.846707 N\n0.656053 0.343947 0.702854 N\n0.273752 0.196261 0.653293 N\n0.196261 0.273752 0.346707 N\n0.343947 0.656053 0.297146 N\n0.722019 0.012402 0.998614 N\n0.156053 0.843947 0.797146 N\n0.256541 0.993083 0.241599 N\n0.722623 0.277377 0.876487 N\n0.277377 0.722623 0.123513 N\n0.803739 0.726248 0.653293 N\n0.006917 0.743459 0.241599 N\n0.135806 0.864194 0.449718 N\n0.696261 0.773752 0.153293 N\n0.506917 0.243459 0.258401 N\n0.012402 0.722019 0.001386 N\n0.777377 0.222623 0.376487 N\n0.493083 0.756541 0.741599 N\n0.726248 0.803739 0.346707 N\n0.512402 0.222019 0.498614 N\n0.756541 0.493083 0.258401 N\n0.226248 0.303739 0.153293 N\n0.364194 0.635806 0.949718 N\n0.243459 0.506917 0.741599 N\n0.222019 0.512402 0.501386 N\n0.277981 0.987598 0.001386 N\n0.773752 0.696261 0.846707 N\n0.993083 0.256541 0.758401 N\n0.843947 0.156053 0.202854 N\n0.777981 0.487598 0.498614 N\n0.487598 0.777981 0.501386 N\n0.222623 0.777377 0.623513 N\n0.864194 0.135806 0.550282 N\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ce",
"Si",
"N"
],
"chemical_system": "Ce-N-Si",
"density": 6.4622302084549075,
"density_atomic": 0.07262950305554931,
"volume": 936.2586433779048,
"volume_molar": 8.291590203218213,
"formula_full": "Ce20 Si12 N36",
"formula_reduced": "Ce5(SiN3)3",
"formula_anonymous": "A3B5C9",
"energy": -584.74218295,
"energy_per_atom": -8.599149749264706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.74618295,
"band_gap": 0.0038,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9914346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.878000Z",
"spacegroup": 64
},
{
"id": "mp-1207900",
"created_at": "2022-09-04T14:44:09.307205Z",
"structure_string": "Yb8 Nd12 Ga12 O48\n1.0\n-6.518759 6.518759 6.518759\n6.518759 -6.518759 6.518759\n6.518759 6.518759 -6.518759\nYb Nd Ga O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.250000 0.375000 0.125000 Nd\n0.750000 0.625000 0.875000 Nd\n0.750000 0.125000 0.375000 Nd\n0.125000 0.250000 0.375000 Nd\n0.375000 0.750000 0.125000 Nd\n0.250000 0.875000 0.625000 Nd\n0.875000 0.750000 0.625000 Nd\n0.625000 0.250000 0.875000 Nd\n0.375000 0.125000 0.250000 Nd\n0.625000 0.875000 0.750000 Nd\n0.125000 0.375000 0.750000 Nd\n0.875000 0.625000 0.250000 Nd\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.468327 0.370175 0.277281 O\n0.531673 0.629825 0.722719 O\n0.592894 0.191046 0.222719 O\n0.907106 0.129825 0.598152 O\n0.277281 0.468327 0.370175 O\n0.308954 0.907106 0.277281 O\n0.407106 0.808954 0.777281 O\n0.092894 0.870175 0.401848 O\n0.722719 0.531673 0.629825 O\n0.691046 0.092894 0.722719 O\n0.031673 0.308954 0.901848 O\n0.222719 0.592894 0.191046 O\n0.129825 0.031673 0.222719 O\n0.968327 0.691046 0.098152 O\n0.777281 0.407106 0.808954 O\n0.870175 0.968327 0.777281 O\n0.598152 0.907106 0.129825 O\n0.191046 0.468327 0.598152 O\n0.401848 0.092894 0.870175 O\n0.808954 0.531673 0.401848 O\n0.901848 0.031673 0.308954 O\n0.370175 0.592894 0.901848 O\n0.098152 0.968327 0.691046 O\n0.629825 0.407106 0.098152 O\n0.370175 0.277281 0.468327 O\n0.592894 0.901848 0.370175 O\n0.629825 0.722719 0.531673 O\n0.407106 0.098152 0.629825 O\n0.129825 0.598152 0.907106 O\n0.031673 0.222719 0.129825 O\n0.870175 0.401848 0.092894 O\n0.968327 0.777281 0.870175 O\n0.308954 0.901848 0.031673 O\n0.907106 0.277281 0.308954 O\n0.691046 0.098152 0.968327 O\n0.092894 0.722719 0.691046 O\n0.191046 0.222719 0.592894 O\n0.468327 0.598152 0.191046 O\n0.808954 0.777281 0.407106 O\n0.531673 0.401848 0.808954 O\n0.277281 0.308954 0.907106 O\n0.722719 0.691046 0.092894 O\n0.222719 0.129825 0.031673 O\n0.777281 0.870175 0.968327 O\n0.901848 0.370175 0.592894 O\n0.098152 0.629825 0.407106 O\n0.598152 0.191046 0.468327 O\n0.401848 0.808954 0.531673 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Yb",
"Nd",
"Ga",
"O"
],
"chemical_system": "Ga-Nd-O-Yb",
"density": 7.073339075506988,
"density_atomic": 0.07219967116158907,
"volume": 1108.0382876114925,
"volume_molar": 8.340953169332215,
"formula_full": "Yb8 Nd12 Ga12 O48",
"formula_reduced": "Yb2Nd3(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -584.77501374,
"energy_per_atom": -7.30968767175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.79901374,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0402562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.632000Z",
"spacegroup": 230
},
{
"id": "mp-1030950",
"created_at": "2022-09-04T14:41:06.416551Z",
"structure_string": "K30 W14 N38\n1.0\n6.872941 0.000000 0.000000\n-2.169330 12.450267 0.000000\n-1.467273 -0.503213 19.729298\nK W N\n30 14 38\ndirect\n0.524711 0.624941 0.439728 K\n0.475289 0.375059 0.560272 K\n0.607137 0.132509 0.651877 K\n0.392863 0.867491 0.348123 K\n0.721493 0.016903 0.188927 K\n0.278507 0.983097 0.811073 K\n0.934947 0.035673 0.371546 K\n0.065053 0.964327 0.628454 K\n0.777954 0.754330 0.282176 K\n0.222046 0.245670 0.717824 K\n0.851601 0.165100 0.835321 K\n0.148399 0.834900 0.164679 K\n0.875456 0.901571 0.899361 K\n0.124544 0.098429 0.100639 K\n0.722764 0.081917 0.002618 K\n0.277236 0.918083 0.997382 K\n0.637428 0.905539 0.521919 K\n0.362572 0.094461 0.478081 K\n0.603813 0.455280 0.287100 K\n0.396187 0.544720 0.712900 K\n0.971902 0.344716 0.013529 K\n0.028098 0.655284 0.986471 K\n0.922813 0.674661 0.789449 K\n0.077187 0.325339 0.210551 K\n0.723462 0.246401 0.395289 K\n0.276538 0.753599 0.604711 K\n0.605840 0.379708 0.840840 K\n0.394160 0.620292 0.159160 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.576904 0.271072 0.122686 W\n0.423096 0.728928 0.877314 W\n0.859300 0.414037 0.686282 W\n0.140700 0.585963 0.313718 W\n0.750614 0.663387 0.606562 W\n0.249386 0.336613 0.393438 W\n0.999666 0.774455 0.449389 W\n0.000334 0.225545 0.550611 W\n0.865702 0.549281 0.141310 W\n0.134298 0.450719 0.858690 W\n0.652324 0.878558 0.728238 W\n0.347676 0.121442 0.271762 W\n0.683401 0.790999 0.055804 W\n0.316599 0.209001 0.944196 W\n0.791645 0.208277 0.118101 N\n0.208355 0.791723 0.881899 N\n0.938579 0.328355 0.617984 N\n0.061421 0.671645 0.382016 N\n0.560024 0.070387 0.310593 N\n0.439976 0.929613 0.689407 N\n0.578343 0.794549 0.808420 N\n0.421657 0.205451 0.191580 N\n0.660033 0.424108 0.141173 N\n0.339967 0.575892 0.858827 N\n0.500120 0.396689 0.421668 N\n0.499880 0.603311 0.578332 N\n0.780527 0.125030 0.525586 N\n0.219473 0.874970 0.474414 N\n0.896473 0.702582 0.529857 N\n0.103527 0.297418 0.470143 N\n0.903524 0.894508 0.054757 N\n0.096476 0.105492 0.945243 N\n0.801475 0.835406 0.408957 N\n0.198525 0.164594 0.591043 N\n0.747622 0.785567 0.661626 N\n0.252378 0.214433 0.338374 N\n0.935692 0.480207 0.905463 N\n0.064308 0.519793 0.094537 N\n0.575604 0.755372 0.962325 N\n0.424396 0.244628 0.037675 N\n0.758231 0.662188 0.098570 N\n0.241769 0.337812 0.901430 N\n0.852924 0.990991 0.751619 N\n0.147076 0.009009 0.248381 N\n0.966106 0.589955 0.232637 N\n0.033894 0.410045 0.767363 N\n0.872791 0.558930 0.658140 N\n0.127209 0.441070 0.341860 N\n0.609415 0.359762 0.704804 N\n0.390585 0.640238 0.295196 N\n0.499676 0.840237 0.104568 N\n0.500324 0.159763 0.895432 N\n",
"nsites": 82,
"nelements": 3,
"elements": [
"K",
"W",
"N"
],
"chemical_system": "K-N-W",
"density": 4.208765957408268,
"density_atomic": 0.0485714354867088,
"volume": 1688.2350537578545,
"volume_molar": 12.39852332889752,
"formula_full": "K30 W14 N38",
"formula_reduced": "K15W7N19",
"formula_anonymous": "A7B15C19",
"energy": -584.8327095999999,
"energy_per_atom": -7.132106214634145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.1147096,
"band_gap": 2.3503,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0203928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.885000Z",
"spacegroup": 2
},
{
"id": "mp-773105",
"created_at": "2022-09-04T14:39:58.852357Z",
"structure_string": "Li2 Zr7 Fe1 P12 O48\n1.0\n8.984931 0.000000 0.000000\n-0.007070 9.075937 0.000000\n-0.003851 -0.025595 12.546390\nLi Zr Fe P O\n2 7 1 12 48\ndirect\n0.784002 0.777068 0.819238 Li\n0.780481 0.720788 0.188055 Li\n0.251665 0.467068 0.620536 Zr\n0.252174 0.037499 0.376824 Zr\n0.251805 0.964598 0.881590 Zr\n0.251257 0.534762 0.120096 Zr\n0.747538 0.453244 0.883162 Zr\n0.747185 0.045814 0.122295 Zr\n0.748278 0.972346 0.612880 Zr\n0.748830 0.535999 0.385811 Fe\n0.032263 0.750629 0.493857 P\n0.103383 0.608951 0.857216 P\n0.103595 0.890516 0.144111 P\n0.403799 0.393288 0.357824 P\n0.387808 0.106080 0.643114 P\n0.458053 0.249569 0.001257 P\n0.542677 0.749397 0.999762 P\n0.605134 0.881741 0.354338 P\n0.616633 0.606598 0.644645 P\n0.887589 0.401153 0.150889 P\n0.892490 0.101285 0.857429 P\n0.963644 0.256940 0.493892 P\n0.060745 0.352112 0.568394 O\n0.063893 0.161442 0.422678 O\n0.061530 0.089048 0.848044 O\n0.057670 0.417271 0.159557 O\n0.130397 0.851327 0.425534 O\n0.130840 0.648875 0.561562 O\n0.155181 0.562053 0.968625 O\n0.154978 0.935385 0.032280 O\n0.151443 0.768292 0.833389 O\n0.156179 0.732941 0.169153 O\n0.170784 0.504885 0.772509 O\n0.169153 0.000977 0.225270 O\n0.321034 0.000996 0.726100 O\n0.336466 0.496170 0.273154 O\n0.362401 0.231079 0.335490 O\n0.344744 0.267537 0.666331 O\n0.345103 0.437367 0.468268 O\n0.331434 0.062564 0.531911 O\n0.361120 0.155650 0.927555 O\n0.357450 0.341997 0.073609 O\n0.435347 0.899424 0.347458 O\n0.444970 0.595240 0.648991 O\n0.445854 0.854840 0.933767 O\n0.444751 0.643768 0.064906 O\n0.557030 0.350227 0.931813 O\n0.557888 0.150683 0.071690 O\n0.574988 0.409264 0.353876 O\n0.559267 0.091078 0.648255 O\n0.645858 0.664334 0.920905 O\n0.647557 0.834081 0.077467 O\n0.657410 0.921605 0.468112 O\n0.671810 0.572622 0.532128 O\n0.667637 0.764715 0.678788 O\n0.655614 0.723854 0.324792 O\n0.681044 0.497815 0.727420 O\n0.679331 0.988590 0.274257 O\n0.820660 0.989619 0.777074 O\n0.816021 0.513294 0.229190 O\n0.844400 0.260173 0.831160 O\n0.842555 0.240182 0.175511 O\n0.832983 0.440247 0.037472 O\n0.838443 0.061217 0.970270 O\n0.865407 0.357233 0.424840 O\n0.862428 0.156631 0.562506 O\n0.930746 0.894010 0.152604 O\n0.930399 0.602465 0.849629 O\n0.934565 0.845212 0.567883 O\n0.935042 0.654273 0.419005 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Li",
"Zr",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Zr",
"density": 2.9992635355239035,
"density_atomic": 0.06841841954606913,
"volume": 1023.1162962316885,
"volume_molar": 8.80192907108155,
"formula_full": "Li2 Zr7 Fe1 P12 O48",
"formula_reduced": "Li2Zr7Fe(PO4)12",
"formula_anonymous": "AB2C7D12E48",
"energy": -584.8384829299999,
"energy_per_atom": -8.35483547042857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.60648293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0020872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.459000Z",
"spacegroup": 1
}
]
}