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=-is_stable&page=1767",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=1765",
"results": [
{
"id": "mp-773067",
"created_at": "2022-09-04T14:39:07.926487Z",
"structure_string": "Er12 Ta4 O28\n1.0\n7.428583 0.000000 0.000000\n0.000000 7.507764 0.000000\n0.000000 0.000000 10.525805\nEr Ta O\n12 4 28\ndirect\n0.012454 0.795294 0.250000 Er\n0.251852 0.967841 0.519695 Er\n0.251852 0.967841 0.980305 Er\n0.248148 0.467841 0.019695 Er\n0.248148 0.467841 0.480305 Er\n0.487546 0.295294 0.750000 Er\n0.512454 0.704706 0.250000 Er\n0.751852 0.532159 0.519695 Er\n0.751852 0.532159 0.980305 Er\n0.748148 0.032159 0.019695 Er\n0.748148 0.032159 0.480305 Er\n0.987546 0.204706 0.750000 Er\n0.999393 0.747634 0.750000 Ta\n0.500607 0.247634 0.250000 Ta\n0.499393 0.752366 0.750000 Ta\n0.000607 0.252366 0.250000 Ta\n0.036174 0.045700 0.124030 O\n0.036174 0.045700 0.375970 O\n0.040110 0.582200 0.611711 O\n0.040110 0.582200 0.888289 O\n0.248495 0.336063 0.250000 O\n0.254964 0.731176 0.116005 O\n0.254964 0.731176 0.383995 O\n0.245036 0.231176 0.616005 O\n0.245036 0.231176 0.883995 O\n0.251505 0.836063 0.750000 O\n0.459890 0.082200 0.111711 O\n0.459890 0.082200 0.388289 O\n0.463826 0.545700 0.624030 O\n0.463826 0.545700 0.875970 O\n0.536174 0.454300 0.124030 O\n0.536174 0.454300 0.375970 O\n0.540110 0.917800 0.611711 O\n0.540110 0.917800 0.888289 O\n0.748495 0.163937 0.250000 O\n0.754964 0.768824 0.116005 O\n0.754964 0.768824 0.383995 O\n0.745036 0.268824 0.616005 O\n0.745036 0.268824 0.883995 O\n0.751505 0.663937 0.750000 O\n0.959890 0.417800 0.111711 O\n0.959890 0.417800 0.388289 O\n0.963826 0.954300 0.624030 O\n0.963826 0.954300 0.875970 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Er",
"Ta",
"O"
],
"chemical_system": "Er-O-Ta",
"density": 8.99190459564395,
"density_atomic": 0.0749515750786669,
"volume": 587.045701892441,
"volume_molar": 8.034708748521087,
"formula_full": "Er12 Ta4 O28",
"formula_reduced": "Er3TaO7",
"formula_anonymous": "AB3C7",
"energy": -410.97085717,
"energy_per_atom": -9.340246753863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.73485717000005,
"band_gap": 3.5103000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.793000Z",
"spacegroup": 62
},
{
"id": "mp-1224270",
"created_at": "2022-09-04T14:39:07.952774Z",
"structure_string": "K1 Na1 Ca3 Mg10 Si16 O48\n1.0\n10.159076 0.000000 0.000000\n-4.382621 9.581107 0.000000\n-2.794082 -2.705499 9.821764\nK Na Ca Mg Si O\n1 1 3 10 16 48\ndirect\n0.510416 0.003045 0.743540 K\n0.721865 0.442017 0.608568 Na\n0.716626 0.436425 0.110729 Ca\n0.278553 0.563786 0.892488 Ca\n0.284856 0.563179 0.388718 Ca\n0.817220 0.637401 0.413594 Mg\n0.819377 0.636095 0.904914 Mg\n0.178887 0.360644 0.589706 Mg\n0.179934 0.357384 0.089432 Mg\n0.900108 0.799811 0.700363 Mg\n0.899626 0.799069 0.201039 Mg\n0.099166 0.198487 0.799195 Mg\n0.100444 0.199823 0.301735 Mg\n0.003102 0.998563 0.004986 Mg\n0.998507 0.999822 0.501453 Mg\n0.192585 0.832958 0.949522 Si\n0.187255 0.830579 0.444794 Si\n0.357021 0.169444 0.528893 Si\n0.359478 0.167402 0.033794 Si\n0.807991 0.168161 0.551226 Si\n0.812621 0.168816 0.054715 Si\n0.643103 0.830685 0.970459 Si\n0.640638 0.832692 0.466829 Si\n0.117780 0.660029 0.656136 Si\n0.114858 0.654970 0.153966 Si\n0.460268 0.344750 0.328353 Si\n0.457805 0.341100 0.826247 Si\n0.884136 0.342292 0.842515 Si\n0.883429 0.343581 0.345456 Si\n0.539621 0.655905 0.173436 Si\n0.542196 0.658881 0.673234 Si\n0.952027 0.658152 0.610637 O\n0.944944 0.649073 0.110119 O\n0.295699 0.350704 0.785873 O\n0.294067 0.348910 0.284169 O\n0.054543 0.347822 0.889342 O\n0.055180 0.352263 0.389733 O\n0.706228 0.657371 0.718501 O\n0.703126 0.649386 0.213934 O\n0.023437 0.823836 0.910493 O\n0.018688 0.821014 0.407732 O\n0.197127 0.178975 0.497387 O\n0.198591 0.175365 0.997825 O\n0.978463 0.178763 0.590572 O\n0.980890 0.177245 0.092896 O\n0.801907 0.820487 0.003718 O\n0.799607 0.822487 0.501013 O\n0.323434 0.999599 0.514730 O\n0.329957 0.000126 0.019891 O\n0.670812 0.999981 0.481973 O\n0.675396 0.999828 0.983746 O\n0.126908 0.512882 0.666031 O\n0.122544 0.507202 0.163464 O\n0.609378 0.495963 0.407132 O\n0.613536 0.488343 0.909383 O\n0.884225 0.492625 0.839845 O\n0.876938 0.491771 0.335061 O\n0.384696 0.508062 0.088804 O\n0.386126 0.511260 0.590565 O\n0.226033 0.768363 0.817089 O\n0.218955 0.761152 0.315098 O\n0.452524 0.233893 0.430489 O\n0.456022 0.232743 0.932786 O\n0.776551 0.227494 0.686464 O\n0.780374 0.238117 0.183613 O\n0.541594 0.762430 0.065459 O\n0.542059 0.767785 0.566962 O\n0.211192 0.731655 0.054300 O\n0.217809 0.740265 0.558575 O\n0.470296 0.255134 0.689500 O\n0.479199 0.269165 0.188181 O\n0.788747 0.264323 0.443044 O\n0.786523 0.259894 0.941297 O\n0.523681 0.739885 0.811393 O\n0.519864 0.732201 0.311327 O\n0.065531 0.999342 0.223005 O\n0.065237 0.999697 0.719164 O\n0.935109 0.999564 0.774910 O\n0.934756 0.999606 0.276744 O\n",
"nsites": 79,
"nelements": 6,
"elements": [
"K",
"Na",
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-K-Mg-Na-O-Si",
"density": 2.8533230171617983,
"density_atomic": 0.08263569748740396,
"volume": 956.0033061019647,
"volume_molar": 7.287577818191644,
"formula_full": "K1 Na1 Ca3 Mg10 Si16 O48",
"formula_reduced": "KNaCa3Mg10(SiO3)16",
"formula_anonymous": "ABC3D10E16F48",
"energy": -587.57561203,
"energy_per_atom": -7.437665975063291,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.25561203,
"band_gap": 3.3256,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.955000Z",
"spacegroup": 1
},
{
"id": "mp-1566",
"created_at": "2022-09-04T14:39:07.972403Z",
"structure_string": "Sm1 Fe5\n1.0\n5.088748 0.000000 0.000000\n-2.544374 4.406985 0.000000\n0.000000 0.000000 3.944794\nSm Fe\n1 5\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.000000 Fe\n0.666667 0.333333 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sm",
"Fe"
],
"chemical_system": "Fe-Sm",
"density": 8.063458590704933,
"density_atomic": 0.06782259528955253,
"volume": 88.4660926699195,
"volume_molar": 8.879254375757657,
"formula_full": "Sm1 Fe5",
"formula_reduced": "SmFe5",
"formula_anonymous": "AB5",
"energy": -47.02965178,
"energy_per_atom": -7.838275296666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.02965178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2938796,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.070000Z",
"spacegroup": 191
},
{
"id": "mp-3071",
"created_at": "2022-09-04T14:39:07.818844Z",
"structure_string": "Nd3 Ni13 B2\n1.0\n2.511561 -4.350152 0.000000\n2.511561 4.350152 0.000000\n0.000000 0.000000 10.920912\nNd Ni B\n3 13 2\ndirect\n0.000000 0.000000 0.671893 Nd\n0.000000 0.000000 0.328107 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.867367 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.333333 0.666667 0.319184 Ni\n0.666667 0.333333 0.319184 Ni\n0.666667 0.333333 0.680816 Ni\n0.333333 0.666667 0.680816 Ni\n0.500000 0.000000 0.132633 Ni\n0.500000 0.500000 0.132633 Ni\n0.000000 0.500000 0.132633 Ni\n0.500000 0.000000 0.867367 Ni\n0.500000 0.500000 0.867367 Ni\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"B"
],
"chemical_system": "B-Nd-Ni",
"density": 8.470944649305313,
"density_atomic": 0.07542849442725108,
"volume": 238.6366072487441,
"volume_molar": 7.983906885226518,
"formula_full": "Nd3 Ni13 B2",
"formula_reduced": "Nd3Ni13B2",
"formula_anonymous": "A2B3C13",
"energy": -109.40537154,
"energy_per_atom": -6.078076196666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.40537154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4403944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.081000Z",
"spacegroup": 191
},
{
"id": "mp-1522343",
"created_at": "2022-09-04T14:39:07.824597Z",
"structure_string": "Na1 Sr1 Sb1 W1 O6\n1.0\n0.000000 -4.194252 -4.194252\n4.194252 0.000000 -4.194252\n4.194252 -4.194252 -0.000000\nNa Sr Sb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 W\n0.732402 0.267598 0.267598 O\n0.267598 0.732402 0.732402 O\n0.732402 0.267598 0.732402 O\n0.267598 0.732402 0.267598 O\n0.732402 0.732402 0.267598 O\n0.267598 0.267598 0.732402 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Sb",
"W",
"O"
],
"chemical_system": "Na-O-Sb-Sr-W",
"density": 5.763686439429554,
"density_atomic": 0.06776515615876678,
"volume": 147.56846389567863,
"volume_molar": 8.886780613167549,
"formula_full": "Na1 Sr1 Sb1 W1 O6",
"formula_reduced": "NaSrSbWO6",
"formula_anonymous": "ABCDE6",
"energy": -72.05149136,
"energy_per_atom": -7.205149136,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.49149136,
"band_gap": 1.1150000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.894000Z",
"spacegroup": 216
},
{
"id": "mp-754820",
"created_at": "2022-09-04T14:39:07.827540Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n-0.002101 0.003180 6.383578\n8.591695 0.031373 -0.002712\n0.832084 9.784815 0.004672\nLi Co P C O\n12 4 4 4 28\ndirect\n0.264028 0.109198 0.388696 Li\n0.266285 0.107106 0.888751 Li\n0.768089 0.891582 0.110164 Li\n0.765001 0.891865 0.612513 Li\n0.478908 0.283254 0.121368 Li\n0.478975 0.283608 0.621397 Li\n0.989599 0.716236 0.377231 Li\n0.980354 0.716188 0.878469 Li\n0.741422 0.358156 0.390621 Li\n0.741547 0.356725 0.889702 Li\n0.242221 0.643739 0.112333 Li\n0.241451 0.642736 0.608237 Li\n0.995682 0.267614 0.627673 Co\n0.495143 0.733097 0.872129 Co\n0.996308 0.267618 0.127850 Co\n0.503360 0.740035 0.370474 Co\n0.249700 0.408687 0.362043 P\n0.247604 0.408560 0.861974 P\n0.746771 0.590883 0.138136 P\n0.745712 0.591585 0.637451 P\n0.762309 0.041518 0.351918 C\n0.763092 0.040939 0.851964 C\n0.258621 0.957208 0.149373 C\n0.263531 0.959692 0.647877 C\n0.760647 0.064753 0.478088 O\n0.759983 0.065892 0.978096 O\n0.259346 0.933618 0.022877 O\n0.262485 0.935629 0.521491 O\n0.243699 0.100793 0.187687 O\n0.244808 0.102871 0.686420 O\n0.741266 0.897775 0.313061 O\n0.744982 0.897368 0.814144 O\n0.780476 0.155792 0.257009 O\n0.779669 0.155764 0.756755 O\n0.268152 0.840866 0.244040 O\n0.278538 0.844323 0.742733 O\n0.055577 0.317261 0.424867 O\n0.054941 0.316056 0.924920 O\n0.555010 0.684913 0.075839 O\n0.553253 0.684540 0.575806 O\n0.440518 0.309185 0.412000 O\n0.439863 0.310983 0.912262 O\n0.939758 0.687796 0.087940 O\n0.938571 0.688618 0.586131 O\n0.746691 0.421083 0.095727 O\n0.746325 0.421250 0.596116 O\n0.253299 0.578107 0.403970 O\n0.247977 0.578505 0.903955 O\n0.231059 0.414539 0.202321 O\n0.229661 0.415133 0.702382 O\n0.728205 0.583517 0.297745 O\n0.729522 0.585241 0.797273 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P",
"density": 2.906223616572278,
"density_atomic": 0.09692654608230523,
"volume": 536.4887340135299,
"volume_molar": 6.213097446891687,
"formula_full": "Li12 Co4 P4 C4 O28",
"formula_reduced": "Li3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -366.53949181,
"energy_per_atom": -7.048836380961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.75149181,
"band_gap": 2.8354,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.999763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.708000Z",
"spacegroup": 4
},
{
"id": "mp-1203751",
"created_at": "2022-09-04T14:39:07.829244Z",
"structure_string": "Dy4 Mo6 H4 Se4 O34\n1.0\n7.305384 0.000000 0.000000\n0.000000 6.863923 0.000000\n0.000000 2.429252 14.160619\nDy Mo H Se O\n4 6 4 4 34\ndirect\n0.250000 0.387193 0.541025 Dy\n0.750000 0.612807 0.458975 Dy\n0.250000 0.744316 0.122046 Dy\n0.750000 0.255684 0.877954 Dy\n0.004399 0.210223 0.137715 Mo\n0.504399 0.789777 0.862285 Mo\n0.995601 0.789777 0.862285 Mo\n0.495601 0.210223 0.137715 Mo\n0.750000 0.129836 0.332193 Mo\n0.250000 0.870164 0.667807 Mo\n0.356696 0.246901 0.360292 H\n0.856696 0.753099 0.639708 H\n0.643304 0.753099 0.639708 H\n0.143304 0.246901 0.360292 H\n0.250000 0.789425 0.382555 Se\n0.750000 0.210575 0.617445 Se\n0.750000 0.747264 0.189314 Se\n0.250000 0.252736 0.810686 Se\n0.073312 0.648819 0.444367 O\n0.573312 0.351181 0.555633 O\n0.926688 0.351181 0.555633 O\n0.426688 0.648819 0.444367 O\n0.250000 0.713168 0.275527 O\n0.750000 0.286832 0.724473 O\n0.750000 0.800590 0.301401 O\n0.250000 0.199410 0.698599 O\n0.939902 0.884715 0.141922 O\n0.439902 0.115285 0.858078 O\n0.060098 0.115285 0.858078 O\n0.560098 0.884715 0.141922 O\n0.250000 0.093525 0.129272 O\n0.750000 0.906475 0.870728 O\n0.933478 0.238410 0.018587 O\n0.433478 0.761590 0.981413 O\n0.066522 0.761590 0.981413 O\n0.566522 0.238410 0.018587 O\n0.074105 0.453145 0.145367 O\n0.574105 0.546855 0.854633 O\n0.925895 0.546855 0.854633 O\n0.425895 0.453145 0.145367 O\n0.996867 0.123116 0.286216 O\n0.496867 0.876884 0.713784 O\n0.003133 0.876884 0.713784 O\n0.503133 0.123116 0.286216 O\n0.750000 0.230651 0.177690 O\n0.250000 0.769349 0.822310 O\n0.750000 0.370270 0.363319 O\n0.250000 0.629730 0.636681 O\n0.750000 0.972267 0.443087 O\n0.250000 0.027733 0.556913 O\n0.250000 0.298225 0.391171 O\n0.750000 0.701775 0.608829 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Dy",
"Mo",
"H",
"Se",
"O"
],
"chemical_system": "Dy-H-Mo-O-Se",
"density": 4.886433436356867,
"density_atomic": 0.07323280240175785,
"volume": 710.064319466106,
"volume_molar": 8.223283231689418,
"formula_full": "Dy4 Mo6 H4 Se4 O34",
"formula_reduced": "Dy2Mo3H2Se2O17",
"formula_anonymous": "A2B2C2D3E17",
"energy": -391.5935793,
"energy_per_atom": -7.53064575576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.0235793,
"band_gap": 1.6412,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.179000Z",
"spacegroup": 11
},
{
"id": "mp-12787",
"created_at": "2022-09-04T14:39:07.833039Z",
"structure_string": "Si6 O12\n1.0\n2.517228 7.049813 0.000000\n-2.517228 7.049813 0.000000\n0.000000 5.620053 6.948767\nSi O\n6 12\ndirect\n0.066816 0.599249 0.658567 Si\n0.400751 0.933184 0.841433 Si\n0.933184 0.400751 0.341433 Si\n0.599249 0.066816 0.158567 Si\n0.979341 0.020659 0.250000 Si\n0.020659 0.979341 0.750000 Si\n0.861596 0.280742 0.298184 O\n0.719258 0.138404 0.201816 O\n0.138404 0.719258 0.701816 O\n0.280742 0.861596 0.798184 O\n0.068967 0.734399 0.433628 O\n0.265601 0.931033 0.066372 O\n0.678987 0.754067 0.299835 O\n0.245933 0.321013 0.200165 O\n0.321013 0.245933 0.700165 O\n0.754067 0.678987 0.799835 O\n0.734399 0.068967 0.933628 O\n0.931033 0.265601 0.566372 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.427300008191157,
"density_atomic": 0.07298516744537828,
"volume": 246.62545322611072,
"volume_molar": 8.251184412924639,
"formula_full": "Si6 O12",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -150.55007267,
"energy_per_atom": -8.363892926111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.30607267,
"band_gap": 5.6273,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.181000Z",
"spacegroup": 15
},
{
"id": "mp-556313",
"created_at": "2022-09-04T14:39:07.834075Z",
"structure_string": "V8 Cd4 O24\n1.0\n4.969669 0.000000 0.000000\n0.000000 5.855154 0.000000\n0.000000 0.000000 14.382157\nV Cd O\n8 4 24\ndirect\n0.221215 0.182711 0.332508 V\n0.221215 0.682711 0.167492 V\n0.721215 0.317289 0.167492 V\n0.278785 0.182711 0.667492 V\n0.278785 0.682711 0.832508 V\n0.778785 0.317289 0.832508 V\n0.721215 0.817289 0.332508 V\n0.778785 0.817289 0.667492 V\n0.250000 0.218024 0.000000 Cd\n0.750000 0.281976 0.500000 Cd\n0.750000 0.781976 0.000000 Cd\n0.250000 0.718024 0.500000 Cd\n0.894044 0.650896 0.246156 O\n0.386770 0.880318 0.909858 O\n0.386770 0.380318 0.590142 O\n0.481574 0.421987 0.893712 O\n0.018426 0.921987 0.393712 O\n0.518426 0.078013 0.393712 O\n0.113230 0.880318 0.090142 O\n0.981574 0.078013 0.606288 O\n0.105956 0.349104 0.753844 O\n0.113230 0.380318 0.409858 O\n0.886770 0.619682 0.590142 O\n0.481574 0.921987 0.606288 O\n0.894044 0.150896 0.253844 O\n0.018426 0.421987 0.106288 O\n0.518426 0.578013 0.106288 O\n0.981574 0.578013 0.893712 O\n0.613230 0.119682 0.090142 O\n0.394044 0.849104 0.253844 O\n0.105956 0.849104 0.746156 O\n0.886770 0.119682 0.909858 O\n0.613230 0.619682 0.409858 O\n0.394044 0.349104 0.246156 O\n0.605956 0.650896 0.753844 O\n0.605956 0.150896 0.746156 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"Cd",
"O"
],
"chemical_system": "Cd-O-V",
"density": 4.924788869237227,
"density_atomic": 0.08602262465957443,
"volume": 418.49455468798175,
"volume_molar": 7.000647543401511,
"formula_full": "V8 Cd4 O24",
"formula_reduced": "V2CdO6",
"formula_anonymous": "AB2C6",
"energy": -272.1621361,
"energy_per_atom": -7.560059336111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.0741361,
"band_gap": 2.2767,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.991000Z",
"spacegroup": 60
},
{
"id": "mp-1238872",
"created_at": "2022-09-04T14:39:15.625335Z",
"structure_string": "Cu1 Cl2\n1.0\n6.662224 -1.768523 0.000000\n6.662224 1.768523 0.000000\n6.192760 0.000000 3.026983\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.734732 0.734732 0.734732 Cl\n0.265268 0.265268 0.265268 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu",
"density": 3.1300151801702505,
"density_atomic": 0.04205826317742233,
"volume": 71.32962165709345,
"volume_molar": 14.318567399218708,
"formula_full": "Cu1 Cl2",
"formula_reduced": "CuCl2",
"formula_anonymous": "AB2",
"energy": -10.28677136,
"energy_per_atom": -3.4289237866666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.05877136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9993472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.728000Z",
"spacegroup": 166
},
{
"id": "mp-1177679",
"created_at": "2022-09-04T14:39:07.843626Z",
"structure_string": "Li6 Fe4 Si4 O16\n1.0\n5.132060 0.000000 0.000000\n0.000000 6.559984 0.000000\n0.000000 0.156140 10.663580\nLi Fe Si O\n6 4 4 16\ndirect\n0.430101 0.883905 0.156459 Li\n0.936646 0.376425 0.336658 Li\n0.527301 0.626406 0.423736 Li\n0.569899 0.883905 0.656459 Li\n0.063354 0.376425 0.836658 Li\n0.472699 0.626406 0.923736 Li\n0.427120 0.369248 0.160356 Fe\n0.936909 0.890750 0.337091 Fe\n0.572880 0.369248 0.660356 Fe\n0.063091 0.890750 0.837091 Fe\n0.931800 0.631983 0.093829 Si\n0.439201 0.135291 0.411692 Si\n0.068200 0.631983 0.593829 Si\n0.560799 0.135291 0.911692 Si\n0.484857 0.124446 0.058638 O\n0.610397 0.634592 0.092758 O\n0.044346 0.829973 0.172876 O\n0.040432 0.427462 0.163196 O\n0.563327 0.929186 0.339795 O\n0.543718 0.349978 0.345947 O\n0.121131 0.122377 0.386249 O\n0.962197 0.651563 0.444824 O\n0.515143 0.124446 0.558638 O\n0.389603 0.634592 0.592758 O\n0.955654 0.829973 0.672876 O\n0.959568 0.427462 0.663196 O\n0.436673 0.929186 0.839795 O\n0.456282 0.349978 0.845947 O\n0.878869 0.122377 0.886249 O\n0.037803 0.651563 0.944824 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.929551219822918,
"density_atomic": 0.08356486540085395,
"volume": 359.00255276057,
"volume_molar": 7.206546353078263,
"formula_full": "Li6 Fe4 Si4 O16",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -221.75720673,
"energy_per_atom": -7.3919068910000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.74120673,
"band_gap": 1.6067999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.216000Z",
"spacegroup": 7
},
{
"id": "mp-31014",
"created_at": "2022-09-04T14:39:07.846631Z",
"structure_string": "Zr4 P8 S28\n1.0\n0.000000 7.589246 15.130925\n4.570966 0.000000 15.130925\n4.570966 7.589246 0.000000\nZr P S\n4 8 28\ndirect\n0.888187 0.888187 0.111813 Zr\n0.361813 0.361813 0.138187 Zr\n0.111813 0.111813 0.888187 Zr\n0.138187 0.138187 0.361813 Zr\n0.749474 0.135037 0.870063 P\n0.135037 0.749474 0.245426 P\n0.500526 0.114963 0.379937 P\n0.114963 0.500526 0.004574 P\n0.379937 0.004574 0.500526 P\n0.004574 0.379937 0.114963 P\n0.870063 0.245426 0.749474 P\n0.245426 0.870063 0.135037 P\n0.729673 0.270327 0.729673 S\n0.108719 0.245556 0.644582 S\n0.004444 0.141281 0.248856 S\n0.141281 0.004444 0.605418 S\n0.955525 0.437732 0.358100 S\n0.437732 0.955525 0.248643 S\n0.294475 0.812268 0.891900 S\n0.812268 0.294475 0.001357 S\n0.842387 0.446998 0.091755 S\n0.245556 0.108719 0.001144 S\n0.407613 0.803002 0.158245 S\n0.803002 0.407613 0.631140 S\n0.091755 0.618860 0.842387 S\n0.618860 0.091755 0.446998 S\n0.158245 0.631140 0.407613 S\n0.631140 0.158245 0.803002 S\n0.358100 0.248643 0.955525 S\n0.248643 0.358100 0.437732 S\n0.891900 0.001357 0.294475 S\n0.001357 0.891900 0.812268 S\n0.001144 0.644582 0.245556 S\n0.644582 0.001144 0.108719 S\n0.248856 0.605418 0.004444 S\n0.605418 0.248856 0.141281 S\n0.520327 0.979673 0.520327 S\n0.979673 0.520327 0.979673 S\n0.446998 0.842387 0.618860 S\n0.270327 0.729673 0.270327 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"P",
"S"
],
"chemical_system": "P-S-Zr",
"density": 2.3892934042439835,
"density_atomic": 0.03810288813894138,
"volume": 1049.789188004354,
"volume_molar": 15.804945646220807,
"formula_full": "Zr4 P8 S28",
"formula_reduced": "ZrP2S7",
"formula_anonymous": "AB2C7",
"energy": -232.09479092000004,
"energy_per_atom": -5.802369773000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.01079092000003,
"band_gap": 1.673,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.193000Z",
"spacegroup": 70
}
]
}