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{
"id": "mp-777568",
"created_at": "2022-09-04T14:40:15.349901Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n8.702661 0.000000 0.000000\n-2.335105 8.744171 0.000000\n-2.036238 -3.854022 11.750664\nLi Mn P O\n6 12 12 48\ndirect\n0.998052 0.871660 0.882635 Li\n0.502556 0.493422 0.981089 Li\n0.007031 0.615502 0.598676 Li\n0.495451 0.004670 0.519714 Li\n0.503400 0.751993 0.250544 Li\n0.987949 0.141443 0.136702 Li\n0.619150 0.893249 0.958730 Mn\n0.279694 0.477125 0.758008 Mn\n0.938079 0.487498 0.871866 Mn\n0.059866 0.011879 0.626062 Mn\n0.375828 0.602733 0.538280 Mn\n0.718380 0.018685 0.740291 Mn\n0.276479 0.993717 0.264741 Mn\n0.614568 0.396078 0.463291 Mn\n0.936188 0.989916 0.368174 Mn\n0.064493 0.516561 0.133011 Mn\n0.732561 0.506259 0.241084 Mn\n0.383798 0.101427 0.034829 Mn\n0.120619 0.233456 0.892424 P\n0.333012 0.869570 0.744081 P\n0.711546 0.277360 0.980529 P\n0.665363 0.630367 0.755473 P\n0.124849 0.739908 0.394392 P\n0.288409 0.222778 0.520233 P\n0.711388 0.771665 0.478141 P\n0.875189 0.265898 0.608397 P\n0.342797 0.379216 0.248644 P\n0.288143 0.728025 0.021180 P\n0.655121 0.115815 0.246361 P\n0.880546 0.767894 0.109112 P\n0.036816 0.355620 0.952851 O\n0.390978 0.931177 0.875879 O\n0.164910 0.635014 0.903461 O\n0.159288 0.131163 0.970531 O\n0.155336 0.882005 0.707800 O\n0.539721 0.279241 0.001400 O\n0.275138 0.331577 0.868245 O\n0.457934 0.957805 0.689831 O\n0.006053 0.386167 0.716100 O\n0.693060 0.815600 0.799152 O\n0.307862 0.685275 0.702204 O\n0.542926 0.543201 0.811208 O\n0.733279 0.366647 0.891094 O\n0.036349 0.862335 0.448899 O\n0.729871 0.110260 0.929800 O\n0.843525 0.618519 0.792544 O\n0.163687 0.656872 0.483143 O\n0.274105 0.390953 0.572492 O\n0.834295 0.865313 0.596319 O\n0.606428 0.570205 0.624080 O\n0.265594 0.135346 0.611242 O\n0.540391 0.771298 0.494406 O\n0.279188 0.833133 0.366016 O\n0.010707 0.892038 0.215923 O\n0.991907 0.111962 0.784142 O\n0.723080 0.165122 0.634459 O\n0.460393 0.220319 0.499825 O\n0.730219 0.849962 0.381218 O\n0.394914 0.428175 0.381963 O\n0.168081 0.135152 0.400193 O\n0.734460 0.602374 0.433674 O\n0.831224 0.370506 0.535149 O\n0.165359 0.386193 0.207453 O\n0.265708 0.897662 0.065806 O\n0.959182 0.146109 0.545231 O\n0.270333 0.650501 0.118798 O\n0.471510 0.489412 0.208545 O\n0.669294 0.294752 0.299201 O\n0.324753 0.197570 0.199718 O\n0.999050 0.614952 0.286331 O\n0.530535 0.003907 0.288135 O\n0.727476 0.673837 0.137680 O\n0.458592 0.725661 0.005190 O\n0.828158 0.094893 0.271036 O\n0.846239 0.864812 0.027251 O\n0.834984 0.362416 0.100819 O\n0.596849 0.070582 0.112713 O\n0.964289 0.643373 0.051419 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.4179499339011064,
"density_atomic": 0.08722911895365744,
"volume": 894.1968110607579,
"volume_molar": 6.903819311988473,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -620.32079003,
"energy_per_atom": -7.952830641410257,
"energy_above_hull": null,
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"energy_uncorrected": -567.32879003,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.589000Z",
"spacegroup": 1
},
{
"id": "mp-768717",
"created_at": "2022-09-04T14:40:15.244413Z",
"structure_string": "Li8 Cr6 Ni2 O16\n1.0\n5.109892 0.000000 0.000000\n-1.721983 -5.633187 0.000000\n-1.703510 0.489095 -10.051017\nLi Cr Ni O\n8 6 2 16\ndirect\n0.000744 0.245374 0.253806 Li\n0.996212 0.243020 0.749671 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.003788 0.756980 0.250329 Li\n0.999256 0.754626 0.746194 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.499534 0.123925 0.873330 Cr\n0.500466 0.876075 0.126670 Cr\n0.500813 0.625852 0.873654 Cr\n0.500498 0.628663 0.377697 Cr\n0.499187 0.374148 0.126346 Cr\n0.499502 0.371337 0.622303 Cr\n0.498974 0.124853 0.374730 Ni\n0.501026 0.875147 0.625270 Ni\n0.269577 0.065033 0.185207 O\n0.266898 0.074756 0.691435 O\n0.725579 0.182451 0.060683 O\n0.722999 0.185859 0.563811 O\n0.274421 0.817549 0.939317 O\n0.730423 0.934967 0.814793 O\n0.277001 0.814141 0.436189 O\n0.733102 0.925244 0.308565 O\n0.273996 0.568572 0.191271 O\n0.723577 0.681236 0.060259 O\n0.278930 0.564868 0.688711 O\n0.733177 0.674560 0.556728 O\n0.276423 0.318764 0.939741 O\n0.726004 0.431428 0.808729 O\n0.266823 0.325440 0.443272 O\n0.721070 0.435132 0.311289 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.252282671811486,
"density_atomic": 0.11060482710114213,
"volume": 289.3182950391282,
"volume_molar": 5.444735928652625,
"formula_full": "Li8 Cr6 Ni2 O16",
"formula_reduced": "Li4Cr3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -233.65216917,
"energy_per_atom": -7.3016302865625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:56.586000Z",
"spacegroup": 2
},
{
"id": "mp-1226606",
"created_at": "2022-09-04T14:41:03.082472Z",
"structure_string": "Ce1 Mn5 Co7\n1.0\n0.000000 0.000000 4.593344\n-4.162757 4.194998 2.296672\n-4.162757 -4.194998 -2.296672\nCe Mn Co\n1 5 7\ndirect\n0.996748 0.003252 0.996748 Ce\n0.498696 0.997949 0.497118 Mn\n0.000474 0.997949 0.497118 Mn\n0.498696 0.502882 0.002051 Mn\n0.000474 0.502882 0.002051 Mn\n0.730675 0.769325 0.230675 Mn\n0.641367 0.358633 0.641367 Co\n0.357810 0.642190 0.357810 Co\n0.000519 0.356741 0.357779 Co\n0.000519 0.642221 0.643259 Co\n0.272156 0.227844 0.772156 Co\n0.500933 0.772474 0.774340 Co\n0.500933 0.225660 0.227526 Co\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Mn",
"Co"
],
"chemical_system": "Ce-Co-Mn",
"density": 8.56368322931806,
"density_atomic": 0.08103480052039497,
"volume": 160.42490283823355,
"volume_molar": 7.431548817701276,
"formula_full": "Ce1 Mn5 Co7",
"formula_reduced": "CeMn5Co7",
"formula_anonymous": "AB5C7",
"energy": -100.9897882,
"energy_per_atom": -7.7684452461538465,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:56.586000Z",
"spacegroup": 44
},
{
"id": "mp-1347472",
"created_at": "2022-09-04T14:40:32.536125Z",
"structure_string": "Zn2 P4 W2 O14\n1.0\n6.732149 0.000000 0.000000\n0.893327 6.673532 0.000000\n2.619241 0.189280 6.452959\nZn P W O\n2 4 2 14\ndirect\n0.688719 0.129080 0.845038 Zn\n0.311281 0.870920 0.154962 Zn\n0.772410 0.861893 0.244344 P\n0.227590 0.138107 0.755656 P\n0.348170 0.382036 0.349058 P\n0.651830 0.617964 0.650942 P\n0.898555 0.347905 0.218848 W\n0.101445 0.652095 0.781152 W\n0.362507 0.213310 0.527270 O\n0.637493 0.786690 0.472730 O\n0.906106 0.023480 0.259885 O\n0.093894 0.976520 0.740115 O\n0.748275 0.419833 0.537952 O\n0.251725 0.580167 0.462048 O\n0.418663 0.614086 0.799364 O\n0.581337 0.385914 0.200636 O\n0.389594 0.059801 0.859459 O\n0.610406 0.940199 0.140541 O\n0.073836 0.326414 0.869533 O\n0.926164 0.673586 0.130467 O\n0.791413 0.690733 0.752923 O\n0.208587 0.309267 0.247077 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "O-P-W-Zn",
"density": 4.847842506841275,
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"formula_full": "Zn2 P4 W2 O14",
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"formula_anonymous": "ABC2D7",
"energy": -166.39228299,
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"updated_at": "2021-11-28T01:34:56.585000Z",
"spacegroup": 2
},
{
"id": "mp-20310",
"created_at": "2022-09-04T14:40:55.908570Z",
"structure_string": "Li4 In4 Se8\n1.0\n6.942125 0.000000 0.000000\n0.000000 7.337744 0.000000\n0.000000 0.000000 8.574633\nLi In Se\n4 4 8\ndirect\n0.998193 0.587803 0.875525 Li\n0.498193 0.412197 0.124475 Li\n0.498193 0.912197 0.375525 Li\n0.998193 0.087803 0.624475 Li\n0.999273 0.579632 0.373799 In\n0.499273 0.420368 0.626201 In\n0.499273 0.920368 0.873799 In\n0.999273 0.079632 0.126201 In\n0.619385 0.080187 0.129346 Se\n0.119385 0.919813 0.870654 Se\n0.119385 0.419813 0.629346 Se\n0.619385 0.580187 0.370654 Se\n0.125949 0.417521 0.120465 Se\n0.625949 0.582479 0.879535 Se\n0.625949 0.082479 0.620465 Se\n0.125949 0.917521 0.379535 Se\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "In-Li-Se",
"density": 4.2530297498806195,
"density_atomic": 0.0366310574896217,
"volume": 436.78782695621373,
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"formula_full": "Li4 In4 Se8",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:56.584000Z",
"spacegroup": 33
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{
"id": "mp-2873",
"created_at": "2022-09-04T14:40:17.767233Z",
"structure_string": "Ce1 Cr2 B6\n1.0\n-1.536352 3.268325 4.162022\n1.536352 -3.268325 4.162022\n1.536352 3.268325 -4.162022\nCe Cr B\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.654416 0.154416 0.500000 Cr\n0.345584 0.845585 0.500000 Cr\n0.540970 0.303638 0.237332 B\n0.459030 0.696362 0.762668 B\n0.933693 0.696362 0.237332 B\n0.357596 0.500000 0.857595 B\n0.642405 0.500000 0.142405 B\n0.066307 0.303638 0.762668 B\n",
"nsites": 9,
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"Cr",
"B"
],
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"density": 6.137492649249031,
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"volume": 83.59500515805243,
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"formula_full": "Ce1 Cr2 B6",
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"energy": -70.87231831,
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"spacegroup": 71
},
{
"id": "mp-1209003",
"created_at": "2022-09-04T14:40:33.384591Z",
"structure_string": "Sc10 Ru6\n1.0\n0.000000 0.000000 -5.861459\n-3.886151 -6.731012 0.000000\n-3.886151 6.731012 0.000000\nSc Ru\n10 6\ndirect\n0.000000 0.666667 0.333333 Sc\n0.000000 0.333333 0.666667 Sc\n0.500000 0.333333 0.666667 Sc\n0.500000 0.666667 0.333333 Sc\n0.750000 0.742982 0.742982 Sc\n0.250000 0.257018 0.257018 Sc\n0.750000 0.000000 0.257018 Sc\n0.250000 0.000000 0.742982 Sc\n0.750000 0.257018 0.000000 Sc\n0.250000 0.742982 0.000000 Sc\n0.750000 0.402215 0.402215 Ru\n0.250000 0.597785 0.597785 Ru\n0.750000 0.000000 0.597785 Ru\n0.250000 0.000000 0.402215 Ru\n0.750000 0.597785 0.000000 Ru\n0.250000 0.402215 0.000000 Ru\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.718322763232915,
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"volume": 306.64491230686184,
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"formula_full": "Sc10 Ru6",
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{
"id": "mp-1028356",
"created_at": "2022-09-04T14:40:33.050531Z",
"structure_string": "Mg14 Si1 Ni1\n1.0\n6.148447 -0.000000 -0.000000\n-3.074224 5.324711 0.000000\n0.000000 0.000000 10.101531\nMg Si Ni\n14 1 1\ndirect\n0.164336 0.832167 0.125000 Mg\n0.166891 0.833445 0.625000 Mg\n0.667833 0.335664 0.125000 Mg\n0.666555 0.333109 0.625000 Mg\n0.667833 0.832167 0.125000 Mg\n0.666555 0.833445 0.625000 Mg\n0.327919 0.172081 0.368346 Mg\n0.327919 0.172081 0.881654 Mg\n0.327919 0.655839 0.368346 Mg\n0.327919 0.655839 0.881654 Mg\n0.844161 0.172081 0.368346 Mg\n0.844161 0.172081 0.881654 Mg\n0.833333 0.666667 0.373923 Mg\n0.833333 0.666667 0.876077 Mg\n0.166667 0.333333 0.625000 Si\n0.166667 0.333333 0.125000 Ni\n",
"nsites": 16,
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"elements": [
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],
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"formula_full": "Mg14 Si1 Ni1",
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"energy": -33.02461255,
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"spacegroup": 187
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{
"id": "mp-1213802",
"created_at": "2022-09-04T14:40:23.297639Z",
"structure_string": "Ce2 Mn4 Cu18\n1.0\n0.000000 0.000000 4.908313\n8.289339 0.000000 0.000000\n0.000000 8.289339 0.000000\nCe Mn Cu\n2 4 18\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.616008 0.116008 Mn\n0.000000 0.383992 0.883992 Mn\n0.000000 0.883992 0.616008 Mn\n0.000000 0.116008 0.383992 Mn\n0.240465 0.178677 0.678677 Cu\n0.759535 0.821323 0.321323 Cu\n0.240465 0.821323 0.321323 Cu\n0.240465 0.321323 0.178677 Cu\n0.759535 0.321323 0.178677 Cu\n0.759535 0.178677 0.678677 Cu\n0.759535 0.678677 0.821323 Cu\n0.240465 0.678677 0.821323 Cu\n0.500000 0.064910 0.210132 Cu\n0.500000 0.935090 0.789868 Cu\n0.500000 0.789868 0.064910 Cu\n0.500000 0.435090 0.710132 Cu\n0.500000 0.210132 0.935090 Cu\n0.500000 0.564910 0.289868 Cu\n0.500000 0.710132 0.564910 Cu\n0.500000 0.289868 0.435090 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
"nsites": 24,
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"elements": [
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],
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"volume": 337.26560352051905,
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"formula_full": "Ce2 Mn4 Cu18",
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},
{
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"elements": [
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"Al",
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],
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"density": 4.638609225590395,
"density_atomic": 0.04149857576345689,
"volume": 120.48606266634663,
"volume_molar": 14.511680579898407,
"formula_full": "Ba1 Al2 Ge2",
"formula_reduced": "Ba(AlGe)2",
"formula_anonymous": "AB2C2",
"energy": -20.61790404,
"energy_per_atom": -4.123580808,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -20.61790404,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 8.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.574000Z",
"spacegroup": 139
},
{
"id": "mp-1112226",
"created_at": "2022-09-04T14:40:06.099352Z",
"structure_string": "Rb2 Hg1 Mo1 F6\n1.0\n6.978333 0.000000 0.000000\n3.489167 6.043413 0.000000\n3.489167 2.014471 5.697785\nRb Hg Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Mo\n0.201017 0.798983 0.201017 F\n0.798983 0.798983 0.201017 F\n0.798983 0.201017 0.798983 F\n0.798983 0.201017 0.201017 F\n0.201017 0.798983 0.798983 F\n0.201017 0.201017 0.798983 F\n",
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"elements": [
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"Mo",
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],
"chemical_system": "F-Hg-Mo-Rb",
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"density_atomic": 0.04161596582602057,
"volume": 240.29239263137455,
"volume_molar": 14.470746119833244,
"formula_full": "Rb2 Hg1 Mo1 F6",
"formula_reduced": "Rb2HgMoF6",
"formula_anonymous": "ABC2D6",
"energy": -49.42001622,
"energy_per_atom": -4.942001622,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -43.44601622,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:56.574000Z",
"spacegroup": 225
},
{
"id": "mp-1225885",
"created_at": "2022-09-04T14:40:12.778355Z",
"structure_string": "Cu2 Ni1 Sn1 Se4\n1.0\n-2.820388 2.820388 5.665561\n2.820388 -2.820388 5.665561\n2.820388 2.820388 -5.665561\nCu Ni Sn Se\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Ni\n0.250000 0.750000 0.500000 Sn\n0.124514 0.159498 0.511527 Se\n0.840502 0.352029 0.965017 Se\n0.647971 0.612988 0.488473 Se\n0.387012 0.875486 0.034983 Se\n",
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"elements": [
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],
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"density": 5.714194714558155,
"density_atomic": 0.04437816692454975,
"volume": 180.26882483905493,
"volume_molar": 13.570052972757164,
"formula_full": "Cu2 Ni1 Sn1 Se4",
"formula_reduced": "Cu2NiSnSe4",
"formula_anonymous": "ABC2D4",
"energy": -35.84798055,
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"updated_at": "2021-11-28T01:34:56.570000Z",
"spacegroup": 82
}
]
}