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{
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{
"id": "mp-1039075",
"created_at": "2022-09-04T14:41:13.548742Z",
"structure_string": "Mg6 Bi2\n1.0\n3.281736 -5.684133 0.000000\n3.281736 5.684133 0.000000\n0.000000 0.000000 5.323466\nMg Bi\n6 2\ndirect\n0.678445 0.839223 0.750000 Mg\n0.160777 0.321555 0.750000 Mg\n0.160777 0.839223 0.750000 Mg\n0.839223 0.678445 0.250000 Mg\n0.839223 0.160777 0.250000 Mg\n0.321555 0.160777 0.250000 Mg\n0.666667 0.333333 0.750000 Bi\n0.333333 0.666667 0.250000 Bi\n",
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{
"id": "mp-1257226",
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"structure_string": "Cs1 Mg6 Si1 O8\n1.0\n7.388314 -0.010774 0.178047\n0.003974 4.207645 0.050440\n0.002831 -0.028956 6.806876\nCs Mg Si O\n1 6 1 8\ndirect\n0.976418 0.485829 0.642800 Cs\n0.505909 0.997958 0.895262 Mg\n0.494647 0.498545 0.580150 Mg\n0.274392 0.998832 0.399800 Mg\n0.709859 0.999058 0.375901 Mg\n0.284645 0.494414 0.104164 Mg\n0.734353 0.495126 0.084703 Mg\n0.010794 0.960776 0.101905 Si\n0.272797 0.001056 0.091015 O\n0.746994 0.001142 0.065842 O\n0.288741 0.498592 0.399646 O\n0.687655 0.499136 0.371739 O\n0.993889 0.001440 0.345808 O\n0.497764 0.998980 0.593910 O\n0.013790 0.570534 0.043347 O\n0.507355 0.498579 0.904009 O\n",
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"O"
],
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"formula_full": "Cs1 Mg6 Si1 O8",
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"updated_at": "2021-11-28T01:35:15.730000Z",
"spacegroup": 1
},
{
"id": "mp-1192303",
"created_at": "2022-09-04T14:41:13.549857Z",
"structure_string": "Pr2 Mn3 Sb4 S12\n1.0\n1.952053 10.014804 0.000000\n-1.952053 10.014804 0.000000\n0.000000 8.859803 12.046389\nPr Mn Sb S\n2 3 4 12\ndirect\n0.240458 0.240458 0.862775 Pr\n0.759542 0.759542 0.137225 Pr\n0.199304 0.199304 0.620272 Mn\n0.800696 0.800696 0.379728 Mn\n0.000000 0.000000 0.000000 Mn\n0.106437 0.106437 0.452127 Sb\n0.893563 0.893563 0.547873 Sb\n0.461541 0.461541 0.814544 Sb\n0.538459 0.538459 0.185456 Sb\n0.058176 0.058176 0.802082 S\n0.941824 0.941824 0.197918 S\n0.599566 0.599566 0.978956 S\n0.400434 0.400434 0.021044 S\n0.832477 0.832477 0.894902 S\n0.167523 0.167523 0.105098 S\n0.411166 0.411166 0.650045 S\n0.588834 0.588834 0.349955 S\n0.257429 0.257429 0.293097 S\n0.742571 0.742571 0.706903 S\n0.342817 0.342817 0.452438 S\n0.657183 0.657183 0.547562 S\n",
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"elements": [
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"volume": 471.00003347154217,
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"formula_full": "Pr2 Mn3 Sb4 S12",
"formula_reduced": "Pr2Mn3(SbS3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -125.19939725,
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"spacegroup": 12
},
{
"id": "mp-1178824",
"created_at": "2022-09-04T14:41:13.551663Z",
"structure_string": "V1 Cu3 Pb1 Se4\n1.0\n6.040917 0.000000 0.000000\n0.000000 6.040917 0.000000\n0.000000 0.000000 6.040917\nV Cu Pb Se\n1 3 1 4\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Pb\n0.227491 0.227491 0.227491 Se\n0.772509 0.772509 0.227491 Se\n0.227491 0.772509 0.772509 Se\n0.772509 0.227491 0.772509 Se\n",
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"volume": 220.4492401192798,
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"formula_full": "V1 Cu3 Pb1 Se4",
"formula_reduced": "VCu3PbSe4",
"formula_anonymous": "ABC3D4",
"energy": -42.99372894,
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},
{
"id": "mp-754492",
"created_at": "2022-09-04T14:41:13.554822Z",
"structure_string": "Li2 V3 Cr1 O8\n1.0\n-1.660602 5.610486 -0.022246\n-5.280566 -1.573330 2.434522\n3.618220 4.131015 2.487575\nLi V Cr O\n2 3 1 8\ndirect\n0.500003 0.000003 0.500004 Li\n0.000006 0.000001 0.500000 Li\n0.499989 0.500010 0.500018 V\n0.000017 0.499994 0.499991 V\n0.499985 0.000001 0.000009 V\n0.999967 0.000019 0.000001 Cr\n0.736736 0.743475 0.526883 O\n0.735693 0.230586 0.026950 O\n0.236173 0.741633 0.527021 O\n0.759937 0.769883 0.975001 O\n0.240055 0.230098 0.024990 O\n0.763837 0.258367 0.472970 O\n0.264330 0.769410 0.973036 O\n0.263270 0.256521 0.473129 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.92497071427026,
"density_atomic": 0.09544743745052385,
"volume": 146.67758898458686,
"volume_molar": 6.30937919430434,
"formula_full": "Li2 V3 Cr1 O8",
"formula_reduced": "Li2V3CrO8",
"formula_anonymous": "AB2C3D8",
"energy": -113.60124233000002,
"energy_per_atom": -8.114374452142858,
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"spacegroup": 12
},
{
"id": "mp-1313760",
"created_at": "2022-09-04T14:41:13.564598Z",
"structure_string": "Mg2 Fe4 O10\n1.0\n-3.928869 -0.000137 0.000000\n0.000000 0.000417 9.680877\n-1.964265 4.880503 0.000212\nMg Fe O\n2 4 10\ndirect\n0.796348 0.251439 0.407125 Mg\n0.203676 0.751391 0.592827 Mg\n0.861351 0.939806 0.277216 Fe\n0.138641 0.439802 0.722804 Fe\n0.860435 0.559805 0.279097 Fe\n0.139575 0.059780 0.720884 Fe\n0.218502 0.256643 0.562962 O\n0.781496 0.756635 0.437043 O\n0.952187 0.111479 0.095672 O\n0.959508 0.382725 0.081076 O\n0.047839 0.611502 0.904273 O\n0.040481 0.882707 0.918945 O\n0.693878 0.056125 0.612253 O\n0.689222 0.442038 0.621638 O\n0.306125 0.556096 0.387743 O\n0.310738 0.942027 0.378444 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-Mg-O",
"density": 3.864237672658513,
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"volume": 185.6320363578023,
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"formula_full": "Mg2 Fe4 O10",
"formula_reduced": "MgFe2O5",
"formula_anonymous": "AB2C5",
"energy": -114.28146895,
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"updated_at": "2021-11-28T01:35:13.225000Z",
"spacegroup": 36
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{
"id": "mp-772564",
"created_at": "2022-09-04T14:41:13.579646Z",
"structure_string": "Ni2 H16 C4 O20\n1.0\n5.976003 0.000000 0.000000\n0.000000 6.280134 0.000000\n0.000000 4.795731 10.928681\nNi H C O\n2 16 4 20\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.689308 0.786240 0.984436 H\n0.683301 0.282873 0.929448 H\n0.913079 0.420723 0.882497 H\n0.854736 0.828658 0.860225 H\n0.413079 0.579277 0.617503 H\n0.183301 0.717127 0.570552 H\n0.354736 0.171342 0.639775 H\n0.189308 0.213760 0.515564 H\n0.810692 0.786240 0.484436 H\n0.645264 0.828658 0.360225 H\n0.816699 0.282873 0.429448 H\n0.586921 0.420723 0.382497 H\n0.145264 0.171342 0.139775 H\n0.086921 0.579277 0.117503 H\n0.316699 0.717127 0.070552 H\n0.310692 0.213760 0.015564 H\n0.345338 0.253638 0.823791 C\n0.845338 0.746362 0.676209 C\n0.154662 0.253638 0.323791 C\n0.654662 0.746362 0.176209 C\n0.847789 0.286063 0.954477 O\n0.431854 0.323271 0.901900 O\n0.787020 0.905268 0.913862 O\n0.167810 0.118990 0.849569 O\n0.925374 0.688688 0.783572 O\n0.425374 0.311312 0.716428 O\n0.667810 0.881010 0.650431 O\n0.931854 0.676729 0.598100 O\n0.347789 0.713937 0.545523 O\n0.287020 0.094732 0.586138 O\n0.712980 0.905268 0.413862 O\n0.652211 0.286063 0.454477 O\n0.068146 0.323271 0.401900 O\n0.332190 0.118990 0.349569 O\n0.574626 0.688688 0.283572 O\n0.074626 0.311312 0.216428 O\n0.832190 0.881010 0.150431 O\n0.212980 0.094732 0.086138 O\n0.568146 0.676729 0.098100 O\n0.152211 0.713937 0.045523 O\n",
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"formula_full": "Ni2 H16 C4 O20",
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{
"id": "mp-1184577",
"created_at": "2022-09-04T14:41:13.606228Z",
"structure_string": "Ho2 Os1 Rh1\n1.0\n0.000000 3.403752 3.403752\n3.403752 0.000000 3.403752\n3.403752 3.403752 0.000000\nHo Os Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-1110954",
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"structure_string": "K3 Sb1 I6\n1.0\n0.000000 6.369002 6.369002\n6.369002 0.000000 6.369002\n6.369002 6.369002 0.000000\nK Sb I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.762930 0.237070 0.237070 I\n0.237070 0.237070 0.762930 I\n0.237070 0.762930 0.762930 I\n0.237070 0.762930 0.237070 I\n0.762930 0.237070 0.762930 I\n0.762930 0.762930 0.237070 I\n",
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{
"id": "mp-1188025",
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"structure_string": "Zr1 Ni1 O3\n1.0\n3.690521 0.000000 0.000000\n0.000000 3.690521 0.000000\n0.000000 0.000000 3.690521\nZr Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1235947",
"created_at": "2022-09-04T14:41:13.764176Z",
"structure_string": "Ba2 Li1 Tb1 Ir1 O6\n1.0\n5.245949 -0.101425 3.180127\n1.744537 4.934294 3.021625\n0.131097 -0.101425 6.133188\nBa Li Tb Ir O\n2 1 1 1 6\ndirect\n0.294325 0.205675 0.294325 Ba\n0.705675 0.794325 0.705675 Ba\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Ir\n0.230324 0.749757 0.769676 O\n0.232433 0.767567 0.232433 O\n0.767567 0.232433 0.767567 O\n0.230324 0.250243 0.769676 O\n0.769676 0.250243 0.230324 O\n0.769676 0.749757 0.230324 O\n",
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{
"id": "mp-1208745",
"created_at": "2022-09-04T14:41:13.531072Z",
"structure_string": "Ta1 N3 F12\n1.0\n-3.923713 -6.796071 -0.638510\n-4.470943 7.112014 0.319255\n-0.315362 -0.546222 -4.413345\nTa N F\n1 3 12\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.567228 0.902733 0.690088 F\n0.432772 0.097267 0.309912 F\n0.862121 0.428567 0.755368 F\n0.335505 0.902733 0.309912 F\n0.137879 0.571433 0.244632 F\n0.664495 0.097267 0.690088 F\n0.736626 0.819194 0.092990 F\n0.566446 0.428567 0.244632 F\n0.263374 0.180806 0.907010 F\n0.433554 0.571433 0.755368 F\n0.082567 0.819194 0.907010 F\n0.917433 0.180806 0.092990 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ta",
"N",
"F"
],
"chemical_system": "F-N-Ta",
"density": 2.9450418169683896,
"density_atomic": 0.06292672036680531,
"volume": 254.26400592204092,
"volume_molar": 9.570085211650024,
"formula_full": "Ta1 N3 F12",
"formula_reduced": "Ta(NF4)3",
"formula_anonymous": "AB3C12",
"energy": -70.10199949999999,
"energy_per_atom": -4.381374968749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.5579995,
"band_gap": 0.1784000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.809000Z",
"spacegroup": 12
}
]
}