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=total_magnetization&page=11476",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=11474",
"results": [
{
"id": "mp-25954",
"created_at": "2022-09-04T14:46:23.360752Z",
"structure_string": "Co6 P6 O24\n1.0\n3.720724 -6.444483 0.000000\n3.720724 6.444483 0.000000\n0.000000 0.000000 9.372664\nCo P O\n6 6 24\ndirect\n0.621011 0.557183 0.462313 Co\n0.378989 0.936172 0.962313 Co\n0.442817 0.063828 0.462313 Co\n0.063828 0.442817 0.962313 Co\n0.557183 0.621011 0.962313 Co\n0.936172 0.378989 0.462313 Co\n0.333333 0.666667 0.663663 P\n0.666667 0.333333 0.776987 P\n0.000000 0.000000 0.016282 P\n0.333333 0.666667 0.276987 P\n0.000000 0.000000 0.516282 P\n0.666667 0.333333 0.163663 P\n0.115966 0.890222 0.952218 O\n0.891624 0.472807 0.829823 O\n0.108376 0.581183 0.329823 O\n0.884034 0.774256 0.452218 O\n0.890222 0.115966 0.452218 O\n0.774256 0.884034 0.952218 O\n0.527193 0.418817 0.829823 O\n0.666667 0.333333 0.606690 O\n0.129266 0.479890 0.615717 O\n0.333333 0.666667 0.836116 O\n0.000000 0.000000 0.675153 O\n0.418817 0.527193 0.329823 O\n0.333333 0.666667 0.106690 O\n0.870734 0.350623 0.115717 O\n0.520110 0.649377 0.615717 O\n0.581183 0.108376 0.829823 O\n0.350623 0.870734 0.615717 O\n0.472807 0.891624 0.329823 O\n0.666667 0.333333 0.336116 O\n0.225744 0.109778 0.452218 O\n0.000000 0.000000 0.175153 O\n0.109778 0.225744 0.952218 O\n0.479890 0.129266 0.115717 O\n0.649377 0.520110 0.115717 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.4114832634815087,
"density_atomic": 0.08009288153892492,
"volume": 449.47814722465813,
"volume_molar": 7.51894630869693,
"formula_full": "Co6 P6 O24",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
"energy": -264.74234936,
"energy_per_atom": -7.353954148888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.42634936,
"band_gap": 0.7689999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.000358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.207000Z",
"spacegroup": 159
},
{
"id": "mp-753341",
"created_at": "2022-09-04T14:42:53.383218Z",
"structure_string": "Li2 Mn6 O4 F12\n1.0\n10.296030 -0.000018 0.119216\n-0.000009 4.770019 -0.000005\n-0.572153 -0.000005 5.593158\nLi Mn O F\n2 6 4 12\ndirect\n0.999981 0.999973 0.999993 Li\n0.500029 0.499985 0.000008 Li\n0.000033 0.499965 0.500016 Mn\n0.249420 0.979552 0.734786 Mn\n0.250574 0.479605 0.265236 Mn\n0.499931 0.000129 0.499968 Mn\n0.749460 0.520439 0.734653 Mn\n0.750535 0.020408 0.265358 Mn\n0.170810 0.670557 0.504455 O\n0.329180 0.170603 0.495531 O\n0.670681 0.829523 0.504461 O\n0.829298 0.329485 0.495543 O\n0.079120 0.188012 0.713961 F\n0.075235 0.296896 0.214315 F\n0.180341 0.792330 0.001922 F\n0.319675 0.292323 0.998057 F\n0.424783 0.796899 0.785673 F\n0.420891 0.688050 0.286056 F\n0.579071 0.311956 0.713957 F\n0.575190 0.203070 0.214354 F\n0.680337 0.707634 0.001935 F\n0.819669 0.207625 0.998058 F\n0.924823 0.703065 0.785640 F\n0.920934 0.811916 0.286062 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8370357033252405,
"density_atomic": 0.08726702007744642,
"volume": 275.01798478624386,
"volume_molar": 6.900820899642913,
"formula_full": "Li2 Mn6 O4 F12",
"formula_reduced": "LiMn3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -164.95934559,
"energy_per_atom": -6.87330606625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.65934559,
"band_gap": 0.2637,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.00038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.053000Z",
"spacegroup": 14
},
{
"id": "mp-22487",
"created_at": "2022-09-04T14:39:22.963481Z",
"structure_string": "Eu4 Sc4 O12\n1.0\n5.600668 0.000000 0.000000\n0.000000 5.815825 0.000000\n0.000000 0.000000 8.023095\nEu Sc O\n4 4 12\ndirect\n0.985515 0.055523 0.750000 Eu\n0.485515 0.444477 0.250000 Eu\n0.514485 0.555523 0.750000 Eu\n0.014485 0.944477 0.250000 Eu\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.696355 0.302053 0.559640 O\n0.196355 0.197947 0.440360 O\n0.803645 0.802053 0.940360 O\n0.303645 0.697947 0.059640 O\n0.303645 0.697947 0.440360 O\n0.803645 0.802053 0.559640 O\n0.196355 0.197947 0.059640 O\n0.696355 0.302053 0.940360 O\n0.886501 0.546309 0.250000 O\n0.386501 0.953691 0.750000 O\n0.613499 0.046309 0.250000 O\n0.113499 0.453691 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Eu",
"Sc",
"O"
],
"chemical_system": "Eu-O-Sc",
"density": 6.224964772248111,
"density_atomic": 0.07653091433571556,
"volume": 261.33230177110755,
"volume_molar": 7.868899532002035,
"formula_full": "Eu4 Sc4 O12",
"formula_reduced": "EuScO3",
"formula_anonymous": "ABC3",
"energy": -196.3767538,
"energy_per_atom": -9.818837689999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.1327538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0004153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.121000Z",
"spacegroup": 62
},
{
"id": "mp-1044315",
"created_at": "2022-09-04T14:39:36.000292Z",
"structure_string": "Mg4 Cr12 O28\n1.0\n5.340472 0.000000 0.000000\n0.000000 10.007712 0.000000\n0.000000 0.000000 10.261463\nMg Cr O\n4 12 28\ndirect\n0.347507 0.066806 0.250000 Mg\n0.847507 0.433194 0.750000 Mg\n0.652493 0.933194 0.750000 Mg\n0.152493 0.566806 0.250000 Mg\n0.701559 0.690472 0.977060 Cr\n0.201559 0.809528 0.022940 Cr\n0.298441 0.309528 0.477060 Cr\n0.798441 0.190472 0.522940 Cr\n0.692623 0.775252 0.250000 Cr\n0.192623 0.724748 0.750000 Cr\n0.307377 0.224748 0.750000 Cr\n0.807377 0.275252 0.250000 Cr\n0.201559 0.809528 0.477060 Cr\n0.701559 0.690472 0.522940 Cr\n0.798441 0.190472 0.977060 Cr\n0.298441 0.309528 0.022940 Cr\n0.057122 0.285150 0.879979 O\n0.557122 0.214850 0.120021 O\n0.942878 0.714850 0.379979 O\n0.442878 0.785150 0.620021 O\n0.942878 0.714850 0.120021 O\n0.442878 0.785150 0.879979 O\n0.057122 0.285150 0.620021 O\n0.557122 0.214850 0.379979 O\n0.540578 0.286555 0.881225 O\n0.040578 0.213445 0.118775 O\n0.459422 0.713445 0.381225 O\n0.959422 0.786555 0.618775 O\n0.459422 0.713445 0.118775 O\n0.959422 0.786555 0.881225 O\n0.540578 0.286555 0.618775 O\n0.040578 0.213445 0.381225 O\n0.844228 0.444807 0.250000 O\n0.344228 0.055193 0.750000 O\n0.155772 0.555193 0.750000 O\n0.655772 0.944807 0.250000 O\n0.773410 0.039172 0.592580 O\n0.273410 0.460828 0.407420 O\n0.226590 0.960828 0.092580 O\n0.726590 0.539172 0.907420 O\n0.226590 0.960828 0.407420 O\n0.726590 0.539172 0.592580 O\n0.773410 0.039172 0.907420 O\n0.273410 0.460828 0.092580 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 3.539956978598442,
"density_atomic": 0.08022855158989622,
"volume": 548.433184047925,
"volume_molar": 7.50623143588998,
"formula_full": "Mg4 Cr12 O28",
"formula_reduced": "MgCr3O7",
"formula_anonymous": "AB3C7",
"energy": -349.67339926,
"energy_per_atom": -7.947122710454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.44939926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0004154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.938000Z",
"spacegroup": 62
},
{
"id": "mp-1041800",
"created_at": "2022-09-04T14:39:22.923883Z",
"structure_string": "Zn4 W8 O16\n1.0\n3.202798 0.000000 0.000000\n0.000000 10.347326 0.000000\n0.000000 0.000000 10.482198\nZn W O\n4 8 16\ndirect\n0.034128 0.354968 0.750000 Zn\n0.034128 0.145032 0.250000 Zn\n0.965872 0.854968 0.750000 Zn\n0.965872 0.645032 0.250000 Zn\n0.698476 0.118579 0.926301 W\n0.698476 0.381421 0.426301 W\n0.301524 0.881421 0.426301 W\n0.698476 0.381421 0.073699 W\n0.301524 0.881421 0.073699 W\n0.698476 0.118579 0.573699 W\n0.301524 0.618579 0.573699 W\n0.301524 0.618579 0.926301 W\n0.197635 0.981969 0.611003 O\n0.802365 0.018031 0.388997 O\n0.193028 0.250000 0.500000 O\n0.802365 0.481969 0.611003 O\n0.802365 0.481969 0.888997 O\n0.562596 0.272531 0.250000 O\n0.197635 0.518031 0.388997 O\n0.437404 0.772531 0.250000 O\n0.193028 0.250000 0.000000 O\n0.806972 0.750000 0.500000 O\n0.197635 0.981969 0.888997 O\n0.437404 0.727469 0.750000 O\n0.562596 0.227469 0.750000 O\n0.806972 0.750000 0.000000 O\n0.197635 0.518031 0.111003 O\n0.802365 0.018031 0.111003 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 9.504540052824172,
"density_atomic": 0.08060240339180656,
"volume": 347.384182378441,
"volume_molar": 7.471415871716013,
"formula_full": "Zn4 W8 O16",
"formula_reduced": "Zn(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -227.92353290000003,
"energy_per_atom": -8.140126175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.4275329,
"band_gap": 1.2928999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0004214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.127000Z",
"spacegroup": 57
},
{
"id": "mp-778623",
"created_at": "2022-09-04T14:45:43.005255Z",
"structure_string": "Li2 V12 O14 F10\n1.0\n6.597202 0.000000 0.000000\n0.000000 7.011018 0.000000\n0.000000 0.083012 9.264106\nLi V O F\n2 12 14 10\ndirect\n0.739849 0.759603 0.261573 Li\n0.739849 0.240397 0.738427 Li\n0.969792 0.000000 0.000000 V\n0.506784 0.000000 0.500000 V\n0.497660 0.954415 0.828564 V\n0.013444 0.004504 0.327926 V\n0.494058 0.519954 0.670177 V\n0.494058 0.480046 0.329823 V\n0.479680 0.500000 0.000000 V\n0.015341 0.525282 0.172617 V\n0.000991 0.500000 0.500000 V\n0.497660 0.045585 0.171436 V\n0.015341 0.474718 0.827383 V\n0.013444 0.995496 0.672074 V\n0.708402 0.994808 0.664586 O\n0.676902 0.000000 0.000000 O\n0.308765 0.988189 0.664826 O\n0.802648 0.512586 0.332568 O\n0.802648 0.487414 0.667432 O\n0.499048 0.683423 0.837407 O\n0.992182 0.812332 0.167869 O\n0.499048 0.316577 0.162593 O\n0.204390 0.501043 0.340682 O\n0.204390 0.498957 0.659318 O\n0.189048 0.500000 0.000000 O\n0.708402 0.005192 0.335414 O\n0.308765 0.011811 0.335174 O\n0.992182 0.187668 0.832131 O\n0.998301 0.793258 0.836957 F\n0.284837 0.000000 0.000000 F\n0.797453 0.500000 0.000000 F\n0.497571 0.700894 0.168645 F\n0.508444 0.697460 0.492246 F\n0.998301 0.206742 0.163043 F\n0.004693 0.805288 0.499134 F\n0.508444 0.302540 0.507754 F\n0.497571 0.299106 0.831355 F\n0.004693 0.194712 0.500866 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.027034159132238,
"density_atomic": 0.08868276328411664,
"volume": 428.4936394940449,
"volume_molar": 6.790655294204825,
"formula_full": "Li2 V12 O14 F10",
"formula_reduced": "LiV6O7F5",
"formula_anonymous": "AB5C6D7",
"energy": -304.5902493,
"energy_per_atom": -8.015532876315788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.9522493,
"band_gap": 0.9194999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0004349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.624000Z",
"spacegroup": 3
},
{
"id": "mp-1210876",
"created_at": "2022-09-04T14:41:51.737918Z",
"structure_string": "Rb4 Tb4 S8 O48\n1.0\n-6.254953 0.000000 0.554336\n-0.188389 0.000000 -8.912226\n0.000000 -19.260757 0.000000\nRb Tb S O\n4 4 8 48\ndirect\n0.842263 0.863966 0.713264 Rb\n0.157737 0.136034 0.286736 Rb\n0.157737 0.636034 0.213264 Rb\n0.842263 0.363966 0.786736 Rb\n0.370525 0.726837 0.869792 Tb\n0.629475 0.273163 0.130208 Tb\n0.629475 0.773163 0.369792 Tb\n0.370525 0.226837 0.630208 Tb\n0.370017 0.591346 0.722485 S\n0.629983 0.408654 0.277515 S\n0.629983 0.908654 0.222485 S\n0.370017 0.091346 0.777515 S\n0.806650 0.740714 0.933184 S\n0.193350 0.259286 0.066816 S\n0.193350 0.759286 0.433184 S\n0.806650 0.240714 0.566816 S\n0.193865 0.985713 0.628570 O\n0.806135 0.014287 0.371430 O\n0.806135 0.514287 0.128570 O\n0.193865 0.485713 0.871430 O\n0.648800 0.607555 0.924239 O\n0.351200 0.392445 0.075761 O\n0.351200 0.892445 0.424239 O\n0.648800 0.107555 0.575761 O\n0.825902 0.877683 0.266147 O\n0.174098 0.122317 0.733853 O\n0.174098 0.622317 0.766147 O\n0.825902 0.377683 0.233853 O\n0.429582 0.957216 0.958146 O\n0.570418 0.042784 0.041854 O\n0.570418 0.542784 0.458146 O\n0.429582 0.457216 0.541854 O\n0.773956 0.706528 0.571702 O\n0.226044 0.293472 0.428298 O\n0.226044 0.793472 0.071702 O\n0.773956 0.206528 0.928298 O\n0.389219 0.693512 0.664059 O\n0.610781 0.306488 0.335941 O\n0.610781 0.806488 0.164059 O\n0.389219 0.193512 0.835941 O\n0.708220 0.862911 0.889617 O\n0.291780 0.137089 0.110383 O\n0.291780 0.637089 0.389617 O\n0.708220 0.362911 0.610383 O\n0.351053 0.930438 0.798264 O\n0.648947 0.069562 0.201736 O\n0.648947 0.569562 0.298264 O\n0.351053 0.430438 0.701736 O\n0.551954 0.616836 0.773578 O\n0.448046 0.383164 0.226422 O\n0.448046 0.883164 0.273578 O\n0.551954 0.116836 0.726422 O\n0.844191 0.783010 0.004183 O\n0.155809 0.216990 0.995817 O\n0.155809 0.716990 0.504183 O\n0.844191 0.283010 0.495817 O\n0.712868 0.800392 0.530661 O\n0.287132 0.199608 0.469339 O\n0.287132 0.699608 0.030661 O\n0.712868 0.300392 0.969339 O\n0.011933 0.711023 0.895669 O\n0.988067 0.288977 0.104331 O\n0.988067 0.788977 0.395669 O\n0.011933 0.211023 0.604331 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Tb",
"S",
"O"
],
"chemical_system": "O-Rb-S-Tb",
"density": 3.090513131957476,
"density_atomic": 0.05949542301765406,
"volume": 1075.7130003262487,
"volume_molar": 10.122023602072806,
"formula_full": "Rb4 Tb4 S8 O48",
"formula_reduced": "RbTb(SO6)2",
"formula_anonymous": "ABC2D12",
"energy": -377.42682266,
"energy_per_atom": -5.8972941040625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.69882266,
"band_gap": 0.3055,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0004355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.806000Z",
"spacegroup": 14
},
{
"id": "mp-684640",
"created_at": "2022-09-04T14:46:41.672671Z",
"structure_string": "Mo8 Cl24\n1.0\n3.194499 -5.533034 0.000000\n3.194499 5.533034 0.000000\n0.000000 0.000000 25.161897\nMo Cl\n8 24\ndirect\n0.666667 0.333333 0.500579 Mo\n0.666667 0.333333 0.999421 Mo\n0.666667 0.333333 0.250000 Mo\n0.000000 0.000000 0.750000 Mo\n0.000000 0.000000 0.250000 Mo\n0.333333 0.666667 0.750000 Mo\n0.333333 0.666667 0.499421 Mo\n0.333333 0.666667 0.000579 Mo\n0.665413 0.974455 0.804841 Cl\n0.639250 0.999351 0.555008 Cl\n0.690958 0.025545 0.304841 Cl\n0.639899 0.000649 0.055008 Cl\n0.665413 0.690958 0.695159 Cl\n0.639250 0.639899 0.944992 Cl\n0.690958 0.665413 0.195159 Cl\n0.639899 0.639250 0.444992 Cl\n0.000649 0.360750 0.944992 Cl\n0.025545 0.334587 0.695159 Cl\n0.999351 0.360101 0.444992 Cl\n0.974455 0.309042 0.195159 Cl\n0.025545 0.690958 0.804841 Cl\n0.000649 0.639899 0.555008 Cl\n0.974455 0.665413 0.304841 Cl\n0.999351 0.639250 0.055008 Cl\n0.360101 0.360750 0.555008 Cl\n0.309042 0.334587 0.804841 Cl\n0.360750 0.360101 0.055008 Cl\n0.334587 0.309042 0.304841 Cl\n0.360101 0.999351 0.944992 Cl\n0.309042 0.974455 0.695159 Cl\n0.360750 0.000649 0.444992 Cl\n0.334587 0.025545 0.195159 Cl\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Mo",
"Cl"
],
"chemical_system": "Cl-Mo",
"density": 3.021296510525533,
"density_atomic": 0.035975803875193196,
"volume": 889.4867258842636,
"volume_molar": 16.73941958570803,
"formula_full": "Mo8 Cl24",
"formula_reduced": "MoCl3",
"formula_anonymous": "AB3",
"energy": -172.18265771,
"energy_per_atom": -5.3807080534375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.44665771,
"band_gap": 1.0363,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0004399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.892000Z",
"spacegroup": 163
},
{
"id": "mp-772983",
"created_at": "2022-09-04T14:42:02.634585Z",
"structure_string": "Li32 Fe8 O36\n1.0\n5.741393 0.000000 0.000000\n-2.824237 -8.158013 0.000000\n-2.794282 0.180604 -14.561603\nLi Fe O\n32 8 36\ndirect\n0.893857 0.122054 0.963443 Li\n0.169437 0.624615 0.950555 Li\n0.669021 0.627416 0.953208 Li\n0.438998 0.125491 0.958693 Li\n0.258540 0.407409 0.848263 Li\n0.977599 0.851201 0.848320 Li\n0.595404 0.627967 0.760060 Li\n0.053534 0.627270 0.758641 Li\n0.789184 0.121243 0.740557 Li\n0.329980 0.120662 0.740367 Li\n0.124582 0.342314 0.655150 Li\n0.402256 0.897748 0.649016 Li\n0.485537 0.628556 0.542370 Li\n0.717996 0.124921 0.548218 Li\n0.932911 0.623840 0.534659 Li\n0.790149 0.878018 0.451643 Li\n0.209851 0.121982 0.548357 Li\n0.067089 0.376160 0.465341 Li\n0.282004 0.875079 0.451782 Li\n0.514463 0.371444 0.457630 Li\n0.597744 0.102252 0.350984 Li\n0.875418 0.657686 0.344850 Li\n0.670020 0.879338 0.259633 Li\n0.210816 0.878757 0.259443 Li\n0.946466 0.372730 0.241359 Li\n0.404596 0.372033 0.239940 Li\n0.022401 0.148799 0.151680 Li\n0.741460 0.592591 0.151737 Li\n0.561002 0.874509 0.041307 Li\n0.330979 0.372584 0.046792 Li\n0.830563 0.375385 0.049445 Li\n0.106143 0.877946 0.036557 Li\n0.492805 0.877526 0.848482 Fe\n0.743020 0.371031 0.854174 Fe\n0.891689 0.871447 0.649243 Fe\n0.641224 0.378040 0.647201 Fe\n0.358776 0.621960 0.352799 Fe\n0.108311 0.128553 0.350757 Fe\n0.256980 0.628969 0.145826 Fe\n0.507195 0.122474 0.151518 Fe\n0.775250 0.882761 0.940735 O\n0.295577 0.883777 0.933967 O\n0.018020 0.358786 0.936452 O\n0.541734 0.366438 0.938197 O\n0.378186 0.650162 0.844578 O\n0.858462 0.596481 0.857918 O\n0.610299 0.121322 0.846210 O\n0.692527 0.875457 0.750728 O\n0.192231 0.873809 0.747985 O\n0.918481 0.374049 0.749010 O\n0.467225 0.374718 0.751317 O\n0.007073 0.098578 0.654989 O\n0.770448 0.628602 0.653623 O\n0.526473 0.152412 0.641909 O\n0.609404 0.869405 0.562294 O\n0.361082 0.389504 0.567424 O\n0.078360 0.863350 0.559969 O\n0.837491 0.385055 0.559839 O\n0.162509 0.614945 0.440161 O\n0.921640 0.136650 0.440031 O\n0.638918 0.610496 0.432576 O\n0.390596 0.130595 0.437706 O\n0.473527 0.847588 0.358091 O\n0.229552 0.371398 0.346377 O\n0.992927 0.901422 0.345011 O\n0.532775 0.625282 0.248683 O\n0.081519 0.625951 0.250990 O\n0.807769 0.126191 0.252015 O\n0.307473 0.124543 0.249272 O\n0.389701 0.878678 0.153790 O\n0.141538 0.403519 0.142082 O\n0.621814 0.349838 0.155422 O\n0.458266 0.633562 0.061803 O\n0.981980 0.641214 0.063548 O\n0.704423 0.116223 0.066033 O\n0.224750 0.117239 0.059265 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.0307869294891936,
"density_atomic": 0.11143015568005014,
"volume": 682.0415850285547,
"volume_molar": 5.404408459494032,
"formula_full": "Li32 Fe8 O36",
"formula_reduced": "Li8Fe2O9",
"formula_anonymous": "A2B8C9",
"energy": -447.10551049,
"energy_per_atom": -5.882967243289474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.32551049,
"band_gap": 0.2701,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0004435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.445000Z",
"spacegroup": 2
},
{
"id": "mp-1196111",
"created_at": "2022-09-04T14:46:09.517587Z",
"structure_string": "Ni4 H8 Cl8 O16\n1.0\n9.863673 0.000000 0.000000\n0.000000 5.622505 0.000000\n0.000000 4.169089 11.972793\nNi H Cl O\n4 8 8 16\ndirect\n0.638477 0.763849 0.738534 Ni\n0.861523 0.763849 0.238534 Ni\n0.361523 0.236151 0.261466 Ni\n0.138477 0.236151 0.761466 Ni\n0.436322 0.806889 0.869293 H\n0.063678 0.806889 0.369293 H\n0.563678 0.193111 0.130707 H\n0.936322 0.193111 0.630707 H\n0.437431 0.523731 0.866623 H\n0.062569 0.523731 0.366623 H\n0.562569 0.476269 0.133377 H\n0.937431 0.476269 0.633377 H\n0.848865 0.838521 0.625057 Cl\n0.651135 0.838521 0.125057 Cl\n0.151135 0.161479 0.374943 Cl\n0.348865 0.161479 0.874943 Cl\n0.810647 0.680250 0.955660 Cl\n0.689353 0.680250 0.455660 Cl\n0.189353 0.319750 0.044340 Cl\n0.310647 0.319750 0.544340 Cl\n0.762791 0.874573 0.839546 O\n0.737209 0.874573 0.339546 O\n0.237209 0.125427 0.160454 O\n0.262791 0.125427 0.660454 O\n0.648926 0.474619 0.711769 O\n0.851074 0.474619 0.211769 O\n0.351074 0.525381 0.288231 O\n0.148926 0.525381 0.788231 O\n0.565750 0.019246 0.634358 O\n0.934250 0.019246 0.134358 O\n0.434250 0.980754 0.365642 O\n0.065750 0.980754 0.865642 O\n0.495317 0.670064 0.862743 O\n0.004683 0.670064 0.362743 O\n0.504683 0.329936 0.137257 O\n0.995317 0.329936 0.637257 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ni",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Ni-O",
"density": 1.9567824545474177,
"density_atomic": 0.05421737793467199,
"volume": 663.9937483398292,
"volume_molar": 11.107399489617967,
"formula_full": "Ni4 H8 Cl8 O16",
"formula_reduced": "NiH2(ClO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -156.45032308999998,
"energy_per_atom": -4.3458423080555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.29432309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0004527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.918000Z",
"spacegroup": 14
},
{
"id": "mp-1106114",
"created_at": "2022-09-04T14:48:24.560052Z",
"structure_string": "Rb6 Nd2 N12\n1.0\n5.828334 -5.927153 0.000000\n5.828334 5.927153 0.000000\n-0.199315 0.000000 8.310288\nRb Nd N\n6 2 12\ndirect\n0.000000 0.664825 0.335175 Rb\n0.664825 0.335175 0.000000 Rb\n0.335175 0.000000 0.664825 Rb\n0.500000 0.843499 0.156501 Rb\n0.843499 0.156501 0.500000 Rb\n0.156501 0.500000 0.843499 Rb\n0.746249 0.746249 0.746249 Nd\n0.253751 0.253751 0.253751 Nd\n0.476287 0.684059 0.816695 N\n0.684059 0.816695 0.476287 N\n0.816695 0.476287 0.684059 N\n0.523713 0.183305 0.315941 N\n0.315941 0.523713 0.183305 N\n0.183305 0.315941 0.523713 N\n0.816781 0.687036 0.018408 N\n0.687036 0.018408 0.816781 N\n0.018408 0.816781 0.687036 N\n0.183219 0.981592 0.312964 N\n0.312964 0.183219 0.981592 N\n0.981592 0.312964 0.183219 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Nd",
"N"
],
"chemical_system": "N-Nd-Rb",
"density": 2.8035129724318057,
"density_atomic": 0.03483319856893786,
"volume": 574.1649007747106,
"volume_molar": 17.2885092595837,
"formula_full": "Rb6 Nd2 N12",
"formula_reduced": "Rb3NdN6",
"formula_anonymous": "AB3C6",
"energy": -89.87737949,
"energy_per_atom": -4.4938689745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.54537949,
"band_gap": 0.1594,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0004562,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:22.697000Z",
"spacegroup": 155
},
{
"id": "mp-779368",
"created_at": "2022-09-04T14:45:31.509528Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.755823 0.000000 0.000000\n0.433817 9.841100 0.000000\n0.614460 0.891080 9.813424\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.242490 0.512221 0.986390 Li\n0.384916 0.259163 0.004993 Li\n0.472554 0.562455 0.774726 Li\n0.177994 0.734240 0.773220 Li\n0.604168 0.988578 0.747283 Li\n0.810629 0.745861 0.625889 Li\n0.752363 0.011645 0.495162 Li\n0.529982 0.225693 0.441094 Li\n0.978647 0.924638 0.303290 Li\n0.818494 0.231580 0.267972 Li\n0.193503 0.381983 0.248919 Li\n0.023238 0.693412 0.076201 Li\n0.218445 0.027268 0.740213 Mn\n0.506322 0.531251 0.464841 Mn\n0.499307 0.757916 0.247447 Mn\n0.722197 0.737423 0.028965 Mn\n0.784783 0.249160 0.971941 V\n0.000728 0.246963 0.753050 V\n0.001998 0.464143 0.531293 V\n0.281701 0.966134 0.253937 V\n0.404733 0.825200 0.948460 P\n0.899979 0.945722 0.825935 P\n0.929927 0.550683 0.838256 P\n0.304000 0.341648 0.678696 P\n0.697000 0.319316 0.663277 P\n0.425788 0.831529 0.556248 P\n0.071416 0.153172 0.449944 P\n0.802606 0.679903 0.347944 P\n0.199767 0.653660 0.313272 P\n0.576152 0.445292 0.159380 P\n0.591779 0.054356 0.185079 P\n0.095422 0.176749 0.055789 P\n0.856733 0.870314 0.967011 O\n0.563073 0.824333 0.917735 O\n0.791640 0.614259 0.886132 O\n0.345496 0.962755 0.882222 O\n0.339941 0.698481 0.903841 O\n0.924982 0.390384 0.873906 O\n0.054776 0.602266 0.903609 O\n0.120930 0.168810 0.897576 O\n0.873860 0.103988 0.839298 O\n0.669467 0.305109 0.820967 O\n0.056132 0.908144 0.802790 O\n0.348941 0.407360 0.802329 O\n0.812493 0.912542 0.711050 O\n0.943786 0.586892 0.679549 O\n0.332780 0.183996 0.690516 O\n0.142210 0.376358 0.670852 O\n0.287030 0.865601 0.631658 O\n0.549852 0.902204 0.598018 O\n0.860702 0.323295 0.623674 O\n0.633231 0.458595 0.615286 O\n0.444445 0.670604 0.585972 O\n0.647487 0.196323 0.598193 O\n0.076466 0.121209 0.612028 O\n0.372776 0.391601 0.538351 O\n0.843772 0.802783 0.419883 O\n0.141333 0.591106 0.450662 O\n0.862205 0.543067 0.409849 O\n0.412127 0.872991 0.398766 O\n0.639688 0.669635 0.371717 O\n0.939647 0.096613 0.402690 O\n0.072369 0.310999 0.411206 O\n0.204162 0.086145 0.391177 O\n0.361583 0.631229 0.318322 O\n0.155544 0.808998 0.296495 O\n0.561435 0.412694 0.319845 O\n0.650831 0.108843 0.309326 O\n0.844923 0.697365 0.192650 O\n0.624496 0.895299 0.186790 O\n0.156595 0.582436 0.191283 O\n0.433296 0.087895 0.181232 O\n0.591849 0.605391 0.120937 O\n0.372964 0.832123 0.109009 O\n0.713096 0.372395 0.116194 O\n0.939782 0.206873 0.096389 O\n0.449131 0.405084 0.093888 O\n0.132081 0.036059 0.129628 O\n0.186654 0.290837 0.089742 O\n0.658189 0.111555 0.047848 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9018427996703084,
"density_atomic": 0.0849105915210028,
"volume": 942.1675030989725,
"volume_molar": 7.092331653949685,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.60638451,
"energy_per_atom": -7.582579806375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.15838451,
"band_gap": 0.2709999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0004657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.001000Z",
"spacegroup": 1
}
]
}