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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12150",
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"results": [
{
"id": "mp-1227965",
"created_at": "2022-09-04T14:43:21.023765Z",
"structure_string": "Ba1 Bi1 Cl1 O2\n1.0\n-2.048262 2.048262 6.904244\n2.048262 -2.048262 6.904244\n2.048262 2.048262 -6.904244\nBa Bi Cl O\n1 1 1 2\ndirect\n0.862346 0.862346 0.000000 Ba\n0.172994 0.172994 0.000000 Bi\n0.481167 0.481167 0.000000 Cl\n0.741746 0.241746 0.500000 O\n0.241746 0.741746 0.500000 O\n",
"nsites": 5,
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"elements": [
"Ba",
"Bi",
"Cl",
"O"
],
"chemical_system": "Ba-Bi-Cl-O",
"density": 5.92993076278909,
"density_atomic": 0.04315417972930993,
"volume": 115.86363201347203,
"volume_molar": 13.954942018999414,
"formula_full": "Ba1 Bi1 Cl1 O2",
"formula_reduced": "BaBiClO2",
"formula_anonymous": "ABCD2",
"energy": -29.13998103,
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"updated_at": "2021-11-28T01:36:17.177000Z",
"spacegroup": 107
},
{
"id": "mp-27519",
"created_at": "2022-09-04T14:43:16.337925Z",
"structure_string": "Se8 O24\n1.0\n10.094958 0.000000 0.000000\n0.000000 10.094958 0.000000\n0.000000 0.000000 5.552218\nSe O\n8 24\ndirect\n0.510896 0.278801 0.560834 Se\n0.489104 0.721199 0.560834 Se\n0.278801 0.489104 0.439166 Se\n0.721199 0.510896 0.439166 Se\n0.778801 0.010896 0.060834 Se\n0.989104 0.778801 0.939166 Se\n0.010896 0.221199 0.939166 Se\n0.221199 0.989104 0.060834 Se\n0.594535 0.259653 0.805866 O\n0.405465 0.740347 0.805866 O\n0.259653 0.405465 0.194134 O\n0.740347 0.594535 0.194134 O\n0.759653 0.094535 0.305866 O\n0.905465 0.759653 0.694134 O\n0.094535 0.240347 0.694134 O\n0.240347 0.905465 0.305866 O\n0.117199 0.898634 0.845934 O\n0.101366 0.117199 0.154066 O\n0.898634 0.882801 0.154066 O\n0.882801 0.101366 0.845934 O\n0.617199 0.601366 0.654066 O\n0.382801 0.398634 0.654066 O\n0.398634 0.617199 0.345934 O\n0.601366 0.382801 0.345934 O\n0.335515 0.052840 0.895429 O\n0.947160 0.335515 0.104571 O\n0.052840 0.664485 0.104571 O\n0.664485 0.947160 0.895429 O\n0.835515 0.447160 0.604571 O\n0.164485 0.552840 0.604571 O\n0.552840 0.835515 0.395429 O\n0.447160 0.164485 0.395429 O\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Se",
"O"
],
"chemical_system": "O-Se",
"density": 2.9807413911378773,
"density_atomic": 0.056555446541598116,
"volume": 565.8164148074245,
"volume_molar": 10.648206544652684,
"formula_full": "Se8 O24",
"formula_reduced": "SeO3",
"formula_anonymous": "AB3",
"energy": -174.68692131,
"energy_per_atom": -5.4589662909375,
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"energy_uncorrected": -158.19892131,
"band_gap": 2.4312,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.566000Z",
"spacegroup": 114
},
{
"id": "mp-1233301",
"created_at": "2022-09-04T14:43:08.203767Z",
"structure_string": "Sm4 Tm4 Mg1 O12\n1.0\n6.077540 0.289312 0.222604\n0.420192 8.990792 0.589092\n0.216554 0.407751 5.824585\nSm Tm Mg O\n4 4 1 12\ndirect\n0.002956 0.189943 0.981353 Sm\n0.432877 0.735040 0.474237 Sm\n0.619964 0.300066 0.553412 Sm\n0.934502 0.729242 0.017178 Sm\n0.896577 0.949517 0.475640 Tm\n0.055874 0.500598 0.513234 Tm\n0.473407 0.964395 0.924033 Tm\n0.512478 0.499529 0.013752 Tm\n0.284316 0.116604 0.428736 Mg\n0.037190 0.727256 0.615954 O\n0.232552 0.609265 0.201826 O\n0.175958 0.953623 0.174063 O\n0.372368 0.494311 0.677521 O\n0.314096 0.182202 0.752310 O\n0.439937 0.285038 0.231953 O\n0.587879 0.737638 0.834612 O\n0.692898 0.877888 0.229688 O\n0.751236 0.543876 0.286374 O\n0.783461 0.059073 0.789772 O\n0.832502 0.407759 0.804587 O\n0.962808 0.199637 0.373932 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Sm",
"Tm",
"Mg",
"O"
],
"chemical_system": "Mg-O-Sm-Tm",
"density": 7.854475804046633,
"density_atomic": 0.06651039866273938,
"volume": 315.7401011304519,
"volume_molar": 9.054434917067699,
"formula_full": "Sm4 Tm4 Mg1 O12",
"formula_reduced": "Sm4Tm4MgO12",
"formula_anonymous": "AB4C4D12",
"energy": -172.872016,
"energy_per_atom": -8.232000761904763,
"energy_above_hull": null,
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"energy_uncorrected": -164.628016,
"band_gap": 0.6578999999999997,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.812000Z",
"spacegroup": 1
},
{
"id": "mp-1022474",
"created_at": "2022-09-04T14:43:16.422612Z",
"structure_string": "Cs1 Mg6 Ni1\n1.0\n9.437648 1.905411 0.000000\n-3.068690 5.315126 0.000000\n0.000000 0.000000 4.626829\nCs Mg Ni\n1 6 1\ndirect\n0.076320 0.788159 0.250000 Cs\n0.615952 0.298713 0.250000 Mg\n0.615952 0.817238 0.250000 Mg\n0.398667 0.213184 0.750000 Mg\n0.398667 0.685484 0.750000 Mg\n0.769282 0.134642 0.750000 Mg\n0.722874 0.611438 0.750000 Mg\n0.402286 0.451142 0.250000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Ni"
],
"chemical_system": "Cs-Mg-Ni",
"density": 2.162155435602718,
"density_atomic": 0.030870636720910227,
"volume": 259.14593444654156,
"volume_molar": 19.507666182735072,
"formula_full": "Cs1 Mg6 Ni1",
"formula_reduced": "CsMg6Ni",
"formula_anonymous": "ABC6",
"energy": -14.37091661,
"energy_per_atom": -1.79636457625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -14.37091661,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.942000Z",
"spacegroup": 38
},
{
"id": "mp-1244922",
"created_at": "2022-09-04T14:43:13.155226Z",
"structure_string": "Zn50 S50\n1.0\n14.399522 -0.346912 0.648693\n-0.318847 12.690626 0.032818\n0.586799 0.005081 13.132324\nZn S\n50 50\ndirect\n0.871845 0.604946 0.005379 Zn\n0.359298 0.116877 0.138032 Zn\n0.465570 0.959630 0.817124 Zn\n0.074275 0.842904 0.994783 Zn\n0.334856 0.065330 0.684782 Zn\n0.620314 0.647135 0.959670 Zn\n0.697191 0.982684 0.187102 Zn\n0.515307 0.470923 0.331078 Zn\n0.796288 0.687203 0.704342 Zn\n0.300336 0.809732 0.004102 Zn\n0.503035 0.108841 0.370868 Zn\n0.814295 0.189287 0.991163 Zn\n0.229766 0.412810 0.674465 Zn\n0.755615 0.544331 0.300705 Zn\n0.748223 0.390937 0.816455 Zn\n0.481629 0.284546 0.859807 Zn\n0.408699 0.350053 0.147306 Zn\n0.670829 0.092676 0.752029 Zn\n0.930790 0.088723 0.070379 Zn\n0.546047 0.107033 0.062121 Zn\n0.218548 0.008050 0.464034 Zn\n0.015081 0.886673 0.518185 Zn\n0.641136 0.624114 0.142217 Zn\n0.995522 0.012972 0.283201 Zn\n0.517703 0.664244 0.468272 Zn\n0.991013 0.125910 0.524701 Zn\n0.942597 0.096773 0.874005 Zn\n0.853602 0.395860 0.540093 Zn\n0.062891 0.634057 0.660493 Zn\n0.188709 0.134535 0.727888 Zn\n0.106730 0.400719 0.483773 Zn\n0.570166 0.247940 0.612005 Zn\n0.937712 0.738165 0.201841 Zn\n0.148017 0.192302 0.196568 Zn\n0.631534 0.631516 0.648260 Zn\n0.449891 0.960906 0.174915 Zn\n0.475684 0.665405 0.110511 Zn\n0.120979 0.763867 0.287689 Zn\n0.241085 0.664344 0.443201 Zn\n0.316002 0.242950 0.408264 Zn\n0.157152 0.628244 0.891057 Zn\n0.399825 0.862430 0.561645 Zn\n0.001842 0.349103 0.840684 Zn\n0.019416 0.829751 0.756006 Zn\n0.691186 0.823732 0.655190 Zn\n0.806242 0.858484 0.963264 Zn\n0.874068 0.187429 0.736130 Zn\n0.385840 0.531850 0.854399 Zn\n0.219507 0.309374 0.921651 Zn\n0.941694 0.578969 0.311768 Zn\n0.552830 0.942545 0.956947 S\n0.377474 0.039425 0.499569 S\n0.511967 0.275273 0.025798 S\n0.551449 0.577589 0.809328 S\n0.456599 0.278849 0.314755 S\n0.918351 0.993549 0.437493 S\n0.353474 0.885677 0.734223 S\n0.098996 0.031659 0.603392 S\n0.991922 0.174214 0.206201 S\n0.418419 0.516978 0.210905 S\n0.351778 0.362028 0.806310 S\n0.145323 0.450690 0.837232 S\n0.152300 0.744573 0.756910 S\n0.598244 0.443374 0.882959 S\n0.157151 0.830002 0.442602 S\n0.854885 0.358087 0.932624 S\n0.055205 0.878432 0.187031 S\n0.511215 0.137196 0.754679 S\n0.695261 0.145128 0.112895 S\n0.975949 0.296472 0.574218 S\n0.175340 0.546103 0.565059 S\n0.091064 0.198174 0.863743 S\n0.237604 0.114887 0.310109 S\n0.218116 0.287456 0.544143 S\n0.266493 0.263225 0.085927 S\n0.961585 0.508418 0.749735 S\n0.381042 0.800975 0.145675 S\n0.942749 0.751678 0.623378 S\n0.301416 0.629207 0.963557 S\n0.485773 0.394593 0.608084 S\n0.387238 0.742212 0.430825 S\n0.021921 0.662252 0.027398 S\n0.559995 0.956653 0.290378 S\n0.820460 0.882899 0.135857 S\n0.187133 0.598399 0.283991 S\n0.737220 0.994519 0.611463 S\n0.957360 0.914568 0.893453 S\n0.764522 0.519416 0.123137 S\n0.078041 0.484075 0.322537 S\n0.628942 0.644573 0.318692 S\n0.776926 0.689401 0.894101 S\n0.544132 0.773020 0.610561 S\n0.631956 0.158518 0.469637 S\n0.211701 0.935709 0.962952 S\n0.832445 0.506351 0.688174 S\n0.624469 0.003485 0.521407 S\n0.683075 0.952467 0.870820 S\n0.730988 0.260453 0.692458 S\n0.569667 0.487008 0.501242 S\n0.840800 0.428222 0.373956 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3812370037428034,
"density_atomic": 0.041779931441197814,
"volume": 2393.493635592549,
"volume_molar": 14.413955581702476,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -334.41368012,
"energy_per_atom": -3.3441368012,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:59.928000Z",
"spacegroup": 1
},
{
"id": "mp-1539853",
"created_at": "2022-09-04T14:43:19.682465Z",
"structure_string": "Li2 V2 O4 F4\n1.0\n6.298001 0.000000 0.025687\n0.000000 3.539055 0.000000\n-2.433028 0.000000 6.263230\nLi V O F\n2 2 4 4\ndirect\n0.327630 0.240197 0.797183 Li\n0.672370 0.740197 0.202817 Li\n0.148605 0.240119 0.229402 V\n0.851395 0.740119 0.770598 V\n0.095007 0.740164 0.149814 O\n0.300779 0.240109 0.481578 O\n0.699221 0.740109 0.518422 O\n0.904993 0.240164 0.850186 O\n0.145557 0.740197 0.747322 F\n0.611756 0.740209 0.885667 F\n0.388244 0.240209 0.114333 F\n0.854443 0.240197 0.252678 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.0373815404638727,
"density_atomic": 0.08582331893907481,
"volume": 139.8221386488058,
"volume_molar": 7.016905002561207,
"formula_full": "Li2 V2 O4 F4",
"formula_reduced": "LiV(OF)2",
"formula_anonymous": "ABC2D2",
"energy": -82.04070654,
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"updated_at": "2021-11-28T01:36:12.917000Z",
"spacegroup": 11
},
{
"id": "mp-1278534",
"created_at": "2022-09-04T14:43:19.719038Z",
"structure_string": "Ba4 Mn2 Nb2 O12\n1.0\n-4.339055 4.018598 -0.000028\n-4.339039 -4.018584 -0.000016\n0.000040 -0.000014 8.036139\nBa Mn Nb O\n4 2 2 12\ndirect\n0.000096 0.000081 0.999959 Ba\n0.499958 0.500106 0.499959 Ba\n0.000095 0.000080 0.499959 Ba\n0.499954 0.500100 0.999960 Ba\n0.000173 0.500211 0.249922 Mn\n0.500026 0.999987 0.750135 Mn\n0.499840 0.000002 0.250186 Nb\n0.000157 0.499973 0.749847 Nb\n0.269459 0.769228 0.249940 O\n0.769219 0.269278 0.750086 O\n0.730795 0.230577 0.249943 O\n0.230556 0.730592 0.750098 O\n0.499990 0.000023 0.504179 O\n0.999889 0.499940 0.004059 O\n0.499985 0.000034 0.995966 O\n0.999894 0.499956 0.495838 O\n0.754164 0.745725 0.249954 O\n0.254253 0.245723 0.750022 O\n0.245702 0.254177 0.249959 O\n0.745795 0.754206 0.750030 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Nb",
"O"
],
"chemical_system": "Ba-Mn-Nb-O",
"density": 6.144377949139672,
"density_atomic": 0.07136485673728071,
"volume": 280.2499845775222,
"volume_molar": 8.438524275568339,
"formula_full": "Ba4 Mn2 Nb2 O12",
"formula_reduced": "Ba2MnNbO6",
"formula_anonymous": "ABC2D6",
"energy": -164.81257950000003,
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"updated_at": "2021-11-28T01:36:15.860000Z",
"spacegroup": 139
},
{
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