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{
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{
"id": "mp-23700",
"created_at": "2022-09-04T14:46:14.399115Z",
"structure_string": "Rb4 H8 O4 F4\n1.0\n4.221040 0.000000 0.000000\n0.000000 8.186826 0.000000\n0.000000 0.000000 8.474978\nRb H O F\n4 8 4 4\ndirect\n0.750000 0.259728 0.042210 Rb\n0.250000 0.740272 0.957790 Rb\n0.750000 0.759728 0.457790 Rb\n0.250000 0.240272 0.542210 Rb\n0.561099 0.968275 0.740345 H\n0.061099 0.031725 0.259655 H\n0.938901 0.468275 0.759655 H\n0.438901 0.531725 0.240345 H\n0.438901 0.031725 0.259655 H\n0.938901 0.968275 0.740345 H\n0.061099 0.531725 0.240345 H\n0.561099 0.468275 0.759655 H\n0.750000 0.504781 0.697619 O\n0.250000 0.495219 0.302381 O\n0.750000 0.004781 0.802381 O\n0.250000 0.995219 0.197619 O\n0.750000 0.098129 0.352760 F\n0.250000 0.901871 0.647240 F\n0.750000 0.598129 0.147240 F\n0.250000 0.401871 0.852760 F\n",
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"spacegroup": 62
},
{
"id": "mp-1236054",
"created_at": "2022-09-04T14:46:28.620111Z",
"structure_string": "Li1 Eu1 Y1 O2\n1.0\n1.717300 0.941463 8.955791\n-1.717300 0.941463 8.955791\n0.000000 -2.032514 8.980530\nLi Eu Y O\n1 1 1 2\ndirect\n0.913680 0.913680 0.892622 Li\n0.029339 0.029339 0.046233 Eu\n0.481061 0.481061 0.478909 Y\n0.194890 0.194890 0.185159 O\n0.766447 0.766447 0.772077 O\n",
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"formula_full": "Li1 Eu1 Y1 O2",
"formula_reduced": "LiEuYO2",
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"energy": -40.66680654000001,
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"updated_at": "2021-11-28T01:37:39.843000Z",
"spacegroup": 8
},
{
"id": "mp-1205614",
"created_at": "2022-09-04T14:46:11.483959Z",
"structure_string": "Th2 Mn4 Si2 C2\n1.0\n1.926816 -5.391996 0.000000\n1.926816 5.391996 0.000000\n0.000000 0.000000 7.049903\nTh Mn Si C\n2 4 2 2\ndirect\n0.550638 0.449362 0.250000 Th\n0.449362 0.550638 0.750000 Th\n0.832177 0.167823 0.062037 Mn\n0.167823 0.832177 0.937963 Mn\n0.167823 0.832177 0.562037 Mn\n0.832177 0.167823 0.437963 Mn\n0.270120 0.729880 0.250000 Si\n0.729880 0.270120 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"C"
],
"chemical_system": "C-Mn-Si-Th",
"density": 8.660665799261848,
"density_atomic": 0.06826483698216118,
"volume": 146.48830118224964,
"volume_molar": 8.821731694127816,
"formula_full": "Th2 Mn4 Si2 C2",
"formula_reduced": "ThMn2SiC",
"formula_anonymous": "ABCD2",
"energy": -85.47696575,
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"updated_at": "2021-11-28T01:37:22.844000Z",
"spacegroup": 63
},
{
"id": "mp-753408",
"created_at": "2022-09-04T14:46:11.955546Z",
"structure_string": "K2 Li2 Co2 O4\n1.0\n1.694407 5.453708 0.000000\n-1.694407 5.453708 0.000000\n0.000000 4.256945 7.202510\nK Li Co O\n2 2 2 4\ndirect\n0.164509 0.164509 0.872469 K\n0.835491 0.835491 0.127531 K\n0.339675 0.339675 0.444854 Li\n0.660325 0.660325 0.555146 Li\n0.038906 0.038906 0.321312 Co\n0.961094 0.961094 0.678688 Co\n0.538060 0.538060 0.196520 O\n0.835494 0.835494 0.564174 O\n0.164506 0.164506 0.435826 O\n0.461940 0.461940 0.803480 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-K-Li-O",
"density": 3.4173162441927296,
"density_atomic": 0.07512362152622931,
"volume": 133.1139233817224,
"volume_molar": 8.016307837205876,
"formula_full": "K2 Li2 Co2 O4",
"formula_reduced": "KLiCoO2",
"formula_anonymous": "ABCD2",
"energy": -55.98306293,
"energy_per_atom": -5.598306293,
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"updated_at": "2021-11-28T01:37:19.835000Z",
"spacegroup": 12
},
{
"id": "mp-1182005",
"created_at": "2022-09-04T14:46:27.099611Z",
"structure_string": "Ca2 Fe2 Cl2 O4\n1.0\n2.331806 2.867578 0.000000\n-2.331806 2.867578 0.000000\n0.000000 1.325761 12.995642\nCa Fe Cl O\n2 2 2 4\ndirect\n0.462507 0.462507 0.165447 Ca\n0.704217 0.704217 0.519441 Ca\n0.994667 0.994667 0.730880 Fe\n0.000730 0.000730 0.997438 Fe\n0.578845 0.578845 0.734494 Cl\n0.382070 0.382070 0.381707 Cl\n0.104250 0.104250 0.855081 O\n0.665737 0.665737 0.009235 O\n0.065146 0.065146 0.139594 O\n0.051395 0.051395 0.585026 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Fe",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Fe-O",
"density": 3.1219703351192925,
"density_atomic": 0.05753930475547624,
"volume": 173.79424451680157,
"volume_molar": 10.466134037580373,
"formula_full": "Ca2 Fe2 Cl2 O4",
"formula_reduced": "CaFeClO2",
"formula_anonymous": "ABCD2",
"energy": -64.12340707,
"energy_per_atom": -6.412340707,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.306000Z",
"spacegroup": 8
},
{
"id": "mp-726669",
"created_at": "2022-09-04T14:46:27.013158Z",
"structure_string": "Ge4 P4 Cl4 O8\n1.0\n5.367165 0.000000 0.000000\n0.000000 8.507396 0.000000\n0.000000 0.000000 10.299517\nGe P Cl O\n4 4 4 8\ndirect\n0.250000 0.577469 0.653385 Ge\n0.250000 0.077469 0.846615 Ge\n0.750000 0.422531 0.346615 Ge\n0.750000 0.922531 0.153385 Ge\n0.750000 0.542451 0.859913 P\n0.750000 0.042451 0.640087 P\n0.250000 0.457549 0.140087 P\n0.250000 0.957549 0.359913 P\n0.250000 0.337470 0.542863 Cl\n0.250000 0.837470 0.957137 Cl\n0.750000 0.662530 0.457137 Cl\n0.750000 0.162530 0.042863 Cl\n0.513205 0.510850 0.780177 O\n0.986795 0.010850 0.719823 O\n0.013205 0.489150 0.219823 O\n0.486795 0.989150 0.280177 O\n0.486795 0.489150 0.219823 O\n0.013205 0.989150 0.280177 O\n0.986795 0.510850 0.780177 O\n0.513205 0.010850 0.719823 O\n",
"nsites": 20,
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"elements": [
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"P",
"Cl",
"O"
],
"chemical_system": "Cl-Ge-O-P",
"density": 2.4160906409589034,
"density_atomic": 0.042527665310570575,
"volume": 470.28210587024273,
"volume_molar": 14.160525192299122,
"formula_full": "Ge4 P4 Cl4 O8",
"formula_reduced": "GePClO2",
"formula_anonymous": "ABCD2",
"energy": -119.20364304,
"energy_per_atom": -5.960182152,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:36.639000Z",
"spacegroup": 62
},
{
"id": "mp-1206466",
"created_at": "2022-09-04T14:46:26.001987Z",
"structure_string": "Sb2 Pb2 Br2 O4\n1.0\n2.878616 -6.461406 0.000000\n2.878616 6.461406 0.000000\n0.000000 0.000000 5.569879\nSb Pb Br O\n2 2 2 4\ndirect\n0.924622 0.075378 0.250000 Sb\n0.075378 0.924622 0.750000 Sb\n0.612280 0.387720 0.250000 Pb\n0.387720 0.612280 0.750000 Pb\n0.255106 0.744894 0.250000 Br\n0.744894 0.255106 0.750000 Br\n0.224975 0.224975 0.000000 O\n0.775025 0.775025 0.000000 O\n0.775025 0.775025 0.500000 O\n0.224975 0.224975 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Pb",
"Br",
"O"
],
"chemical_system": "Br-O-Pb-Sb",
"density": 7.066364340245682,
"density_atomic": 0.04826290711431085,
"volume": 207.1984593948095,
"volume_molar": 12.477782877306872,
"formula_full": "Sb2 Pb2 Br2 O4",
"formula_reduced": "SbPbBrO2",
"formula_anonymous": "ABCD2",
"energy": -55.01372352,
"energy_per_atom": -5.501372352,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:39.841000Z",
"spacegroup": 63
},
{
"id": "mp-760801",
"created_at": "2022-09-04T14:46:26.489543Z",
"structure_string": "Li12 V12 O12 F24\n1.0\n5.607991 0.000000 0.000000\n2.802541 4.899580 0.000000\n0.045925 0.074300 23.438487\nLi V O F\n12 12 12 24\ndirect\n0.992874 0.672553 0.625132 Li\n0.322646 0.009577 0.626683 Li\n0.336555 0.992888 0.123942 Li\n0.350603 0.665891 0.373145 Li\n0.333816 0.666638 0.875042 Li\n0.993049 0.332491 0.875075 Li\n0.996632 0.660192 0.123992 Li\n0.672397 0.332332 0.123665 Li\n0.659946 0.341311 0.626277 Li\n0.659347 0.995204 0.875594 Li\n0.674842 0.996725 0.373551 Li\n0.006304 0.331610 0.374049 Li\n0.681092 0.667199 0.996833 V\n0.667549 0.647007 0.244105 V\n0.001115 0.983908 0.736565 V\n0.669407 0.700125 0.739210 V\n0.648634 0.684622 0.500498 V\n0.318660 0.349567 0.514509 V\n0.335691 0.363655 0.261728 V\n0.003935 0.981512 0.235309 V\n0.327620 0.321917 0.762020 V\n0.346722 0.333853 0.014529 V\n0.965547 0.002002 0.988355 V\n0.033736 0.966562 0.488440 V\n0.703579 0.977692 0.784205 O\n0.608999 0.029280 0.964707 O\n0.981357 0.692566 0.033788 O\n0.016251 0.626014 0.216495 O\n0.322188 0.986043 0.535446 O\n0.326897 0.035725 0.714502 O\n0.322266 0.718750 0.284299 O\n0.368698 0.610937 0.465307 O\n0.704998 0.328788 0.032882 O\n0.967464 0.706418 0.533717 O\n0.642512 0.335570 0.214784 O\n0.038782 0.625005 0.713954 O\n0.658399 0.670741 0.638114 F\n0.685452 0.664944 0.377095 F\n0.010352 0.995318 0.398719 F\n0.007868 0.989958 0.145576 F\n0.660465 0.668475 0.130681 F\n0.667755 0.657147 0.885922 F\n0.985184 0.300733 0.289580 F\n0.330335 0.707211 0.789317 F\n0.015289 0.352386 0.461432 F\n0.343157 0.631296 0.960435 F\n0.718098 0.312105 0.540340 F\n0.623539 0.357175 0.712830 F\n0.338146 0.322681 0.103100 F\n0.321619 0.338730 0.851075 F\n0.995878 0.999264 0.896979 F\n0.982083 0.010402 0.644945 F\n0.331226 0.342456 0.603142 F\n0.340216 0.333979 0.351744 F\n0.702657 0.972807 0.288626 F\n0.621028 0.037133 0.460311 F\n0.954552 0.327351 0.788801 F\n0.041221 0.336081 0.960102 F\n0.311033 0.966609 0.038428 F\n0.351741 0.032888 0.210376 F\n",
"nsites": 60,
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"elements": [
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"O",
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],
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"density": 3.4616411497516024,
"density_atomic": 0.09316558504477172,
"volume": 644.0146323469804,
"volume_molar": 6.463911279155275,
"formula_full": "Li12 V12 O12 F24",
"formula_reduced": "LiVOF2",
"formula_anonymous": "ABCD2",
"energy": -410.86162687,
"energy_per_atom": -6.847693781166667,
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"updated_at": "2021-11-28T01:37:30.880000Z",
"spacegroup": 1
},
{
"id": "mp-1178120",
"created_at": "2022-09-04T14:46:59.023732Z",
"structure_string": "La2 Ti2 N2 O4\n1.0\n3.880605 0.000000 0.000000\n0.000000 5.641298 0.000000\n0.000000 0.000000 5.690486\nLa Ti N O\n2 2 2 4\ndirect\n0.000000 0.250000 0.234279 La\n0.000000 0.750000 0.765721 La\n0.500000 0.250000 0.730820 Ti\n0.500000 0.750000 0.269180 Ti\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.750000 0.219448 O\n0.000000 0.250000 0.780552 O\n",
"nsites": 10,
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"elements": [
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"N",
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],
"chemical_system": "La-N-O-Ti",
"density": 6.205733620681191,
"density_atomic": 0.08027349279599244,
"volume": 124.57412343342358,
"volume_molar": 7.502029063696914,
"formula_full": "La2 Ti2 N2 O4",
"formula_reduced": "LaTiNO2",
"formula_anonymous": "ABCD2",
"energy": -92.16590544,
"energy_per_atom": -9.216590544,
"energy_above_hull": null,
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"total_magnetization": 1.44e-05,
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"updated_at": "2021-11-28T01:37:49.744000Z",
"spacegroup": 51
},
{
"id": "mp-1235504",
"created_at": "2022-09-04T14:46:59.050439Z",
"structure_string": "Li1 Er1 Tl1 O2\n1.0\n3.372343 -0.000752 -0.015690\n-1.716966 0.991290 9.429790\n1.686823 -2.920159 -0.015690\nLi Er Tl O\n1 1 1 2\ndirect\n0.097464 0.302556 0.097464 Li\n0.514213 0.545496 0.514213 Er\n0.985240 0.948531 0.985240 Tl\n0.214859 0.643011 0.214859 O\n0.795367 0.393739 0.795367 O\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.05391088264915349,
"volume": 92.74565271986899,
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"formula_full": "Li1 Er1 Tl1 O2",
"formula_reduced": "LiErTlO2",
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"energy": -30.79611446,
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"updated_at": "2021-11-28T01:37:47.372000Z",
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},
{
"id": "mp-1220157",
"created_at": "2022-09-04T14:45:56.770482Z",
"structure_string": "Nd1 Fe1 Co1 Si2\n1.0\n-1.992720 1.992720 4.905045\n1.992720 -1.992720 4.905045\n1.992720 1.992720 -4.905045\nNd Fe Co Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Co\n0.636407 0.636407 0.000000 Si\n0.363593 0.363593 0.000000 Si\n",
"nsites": 5,
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"elements": [
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"volume": 77.91042019654772,
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"formula_full": "Nd1 Fe1 Co1 Si2",
"formula_reduced": "NdFeCoSi2",
"formula_anonymous": "ABCD2",
"energy": -34.58919156,
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"spacegroup": 119
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{
"id": "mp-1220158",
"created_at": "2022-09-04T14:46:06.210744Z",
"structure_string": "Nd1 Mn1 Fe1 Ge2\n1.0\n-1.988476 1.988476 5.459831\n1.988476 -1.988476 5.459831\n1.988476 1.988476 -5.459831\nNd Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Fe\n0.622875 0.622875 0.000000 Ge\n0.377125 0.377125 0.000000 Ge\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Nd",
"Mn",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Mn-Nd",
"density": 7.6976872540794385,
"density_atomic": 0.05790153879592511,
"volume": 86.3534908393813,
"volume_molar": 10.400657539042493,
"formula_full": "Nd1 Mn1 Fe1 Ge2",
"formula_reduced": "NdMnFeGe2",
"formula_anonymous": "ABCD2",
"energy": -33.98500691,
"energy_per_atom": -6.797001382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.98500691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5844974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.538000Z",
"spacegroup": 119
}
]
}