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{
"id": "mp-1236154",
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"structure_string": "Li1 V4 O10\n1.0\n5.824953 0.142419 1.388414\n1.319105 6.417244 1.498398\n0.334531 0.191917 7.603670\nLi V O\n1 4 10\ndirect\n0.705067 0.957204 0.882038 Li\n0.144794 0.712237 0.570927 V\n0.845445 0.287790 0.427327 V\n0.691877 0.843903 0.368370 V\n0.314002 0.144922 0.619272 V\n0.998008 0.817153 0.380418 O\n0.974119 0.181582 0.622167 O\n0.372130 0.870241 0.530715 O\n0.627523 0.128666 0.439137 O\n0.947832 0.737688 0.768115 O\n0.055718 0.271771 0.242340 O\n0.676310 0.914496 0.149868 O\n0.386985 0.067679 0.823197 O\n0.266994 0.452117 0.565842 O\n0.711946 0.562552 0.425081 O\n",
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{
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"structure_string": "Li8 H2 N2\n1.0\n-2.427820 2.427820 4.969362\n2.427820 -2.427820 4.969362\n2.427820 2.427820 -4.969362\nLi H N\n8 2 2\ndirect\n0.901331 0.800105 0.517593 Li\n0.133738 0.151331 0.601226 Li\n0.550105 0.532512 0.398774 Li\n0.282512 0.383738 0.482407 Li\n0.848669 0.449895 0.982407 Li\n0.616262 0.098669 0.898774 Li\n0.199895 0.717488 0.101226 Li\n0.467488 0.866262 0.017593 Li\n0.000000 0.000000 0.000000 H\n0.750000 0.250000 0.500000 H\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
"nsites": 12,
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"elements": [
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],
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"volume": 117.16383957471349,
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"formula_full": "Li8 H2 N2",
"formula_reduced": "Li4HN",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:36:48.293000Z",
"spacegroup": 88
},
{
"id": "mp-1220169",
"created_at": "2022-09-04T14:45:05.314058Z",
"structure_string": "Pr1 Er3 Mn8\n1.0\n-2.688138 -4.569141 0.027459\n-2.688138 4.569141 -0.027459\n0.000000 0.050416 -8.578074\nPr Er Mn\n1 3 8\ndirect\n0.665689 0.334311 0.562394 Pr\n0.333001 0.666999 0.435044 Er\n0.333652 0.666348 0.061938 Er\n0.666892 0.333108 0.940936 Er\n0.000899 0.999101 0.497319 Mn\n0.000205 0.999795 0.001550 Mn\n0.165056 0.324255 0.757571 Mn\n0.177439 0.822561 0.754073 Mn\n0.675745 0.834944 0.757571 Mn\n0.834585 0.676391 0.243158 Mn\n0.823227 0.176773 0.245287 Mn\n0.323609 0.165415 0.243158 Mn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Er",
"Mn"
],
"chemical_system": "Er-Mn-Pr",
"density": 8.528283954091295,
"density_atomic": 0.05694960043684298,
"volume": 210.7126284987369,
"volume_molar": 10.574509239408176,
"formula_full": "Pr1 Er3 Mn8",
"formula_reduced": "PrEr3Mn8",
"formula_anonymous": "AB3C8",
"energy": -89.91576875,
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"updated_at": "2021-11-28T01:36:53.933000Z",
"spacegroup": 8
},
{
"id": "mp-1025318",
"created_at": "2022-09-04T14:45:03.292063Z",
"structure_string": "Co1 Ni2 Se4\n1.0\n1.817379 5.916146 0.000000\n-1.817379 5.916146 0.000000\n0.000000 2.999305 5.386187\nCo Ni Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.735926 0.735926 0.289643 Ni\n0.264074 0.264074 0.710357 Ni\n0.885784 0.885784 0.451075 Se\n0.114216 0.114216 0.548925 Se\n0.632740 0.632740 0.020557 Se\n0.367260 0.367260 0.979443 Se\n",
"nsites": 7,
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"elements": [
"Co",
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],
"chemical_system": "Co-Ni-Se",
"density": 7.056016623717936,
"density_atomic": 0.06043690676104153,
"volume": 115.82326719130334,
"volume_molar": 9.964343118701695,
"formula_full": "Co1 Ni2 Se4",
"formula_reduced": "Co(NiSe2)2",
"formula_anonymous": "AB2C4",
"energy": -36.43309406,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.460000Z",
"spacegroup": 12
},
{
"id": "mp-755212",
"created_at": "2022-09-04T14:45:05.330152Z",
"structure_string": "Li3 Co2 Ni2 O8\n1.0\n5.763359 0.039391 -0.024285\n-0.066897 5.764968 0.026133\n2.809747 2.897489 4.043065\nLi Co Ni O\n3 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.234202 0.770577 0.021214 O\n0.225920 0.217108 0.024157 O\n0.240753 0.768121 0.477843 O\n0.209975 0.234048 0.529462 O\n0.790025 0.765952 0.470538 O\n0.759247 0.231879 0.522157 O\n0.774080 0.782892 0.975843 O\n0.765798 0.229423 0.978786 O\n",
"nsites": 15,
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"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.748515605048662,
"density_atomic": 0.1116832578360309,
"volume": 134.3084029839318,
"volume_molar": 5.39216072013361,
"formula_full": "Li3 Co2 Ni2 O8",
"formula_reduced": "Li3Co2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -92.67457319,
"energy_per_atom": -6.178304879333334,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.988000Z",
"spacegroup": 12
},
{
"id": "mp-1056920",
"created_at": "2022-09-04T14:45:05.358259Z",
"structure_string": "Cs1 I1\n1.0\n4.665212 0.000000 0.000000\n0.000000 4.665212 0.000000\n0.000000 0.000000 4.665212\nCs I\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 I\n",
"nsites": 2,
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"elements": [
"Cs",
"I"
],
"chemical_system": "Cs-I",
"density": 4.249038611978414,
"density_atomic": 0.019697714727538895,
"volume": 101.53462102910083,
"volume_molar": 30.572788992525066,
"formula_full": "Cs1 I1",
"formula_reduced": "CsI",
"formula_anonymous": "AB",
"energy": -5.8253591,
"energy_per_atom": -2.91267955,
"energy_above_hull": null,
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"band_gap": 3.6776,
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"total_magnetization": 0.0001373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.255000Z",
"spacegroup": 221
},
{
"id": "mp-536",
"created_at": "2022-09-04T14:45:05.493750Z",
"structure_string": "Th1 Zn4\n1.0\n-2.148517 2.148517 5.150470\n2.148517 -2.148517 5.150470\n2.148517 2.148517 -5.150470\nTh Zn\n1 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.617942 0.617942 0.000000 Zn\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.382058 0.382058 0.000000 Zn\n",
"nsites": 5,
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"elements": [
"Th",
"Zn"
],
"chemical_system": "Th-Zn",
"density": 8.619954301901288,
"density_atomic": 0.052575760379992696,
"volume": 95.10085948091607,
"volume_molar": 11.454215243821144,
"formula_full": "Th1 Zn4",
"formula_reduced": "ThZn4",
"formula_anonymous": "AB4",
"energy": -13.88856386,
"energy_per_atom": -2.777712772,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:52.402000Z",
"spacegroup": 139
},
{
"id": "mp-1178564",
"created_at": "2022-09-04T14:45:05.496616Z",
"structure_string": "Ag4 Te2 O8\n1.0\n-0.009812 6.509198 5.309254\n3.288013 -0.017981 5.325938\n3.299270 6.527807 -0.030322\nAg Te O\n4 2 8\ndirect\n0.221479 0.228735 0.528985 Ag\n0.528441 0.533780 0.220817 Ag\n0.777826 0.780858 0.470973 Ag\n0.475115 0.472598 0.773579 Ag\n0.127117 0.127049 0.123587 Te\n0.872323 0.878498 0.876393 Te\n0.151820 0.318625 0.256048 O\n0.781059 0.260752 0.309765 O\n0.256993 0.781305 0.150211 O\n0.318327 0.149013 0.776688 O\n0.681531 0.856717 0.223611 O\n0.742163 0.225016 0.850875 O\n0.220646 0.739454 0.685390 O\n0.843682 0.689414 0.747144 O\n",
"nsites": 14,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Ag-O-Te",
"density": 5.8909583201209275,
"density_atomic": 0.060965512722053215,
"volume": 229.63802607266098,
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"formula_full": "Ag4 Te2 O8",
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"energy": -69.52433961999999,
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},
{
"id": "mp-1201366",
"created_at": "2022-09-04T14:45:05.529122Z",
"structure_string": "Na16 Sr4 Si32 O92\n1.0\n0.000000 7.107084 0.000000\n0.018141 0.000000 13.617714\n22.348057 0.000000 -0.985637\nNa Sr Si O\n16 4 32 92\ndirect\n0.230091 0.986301 0.996886 Na\n0.230091 0.513699 0.003114 Na\n0.769909 0.013699 0.003114 Na\n0.769909 0.486301 0.996886 Na\n0.473141 0.750000 -0.000000 Na\n0.526859 0.250000 -0.000000 Na\n0.772294 0.501332 0.490133 Na\n0.772294 0.998668 0.509867 Na\n0.227706 0.498668 0.509867 Na\n0.227706 0.001332 0.490133 Na\n0.487040 0.750000 0.500000 Na\n0.512960 0.250000 0.500000 Na\n0.751947 0.995838 0.252249 Na\n0.751947 0.504162 0.747751 Na\n0.248053 0.004162 0.747751 Na\n0.248053 0.495838 0.252249 Na\n0.974838 0.750000 -0.000000 Sr\n0.025162 0.250000 -0.000000 Sr\n0.992121 0.750000 0.500000 Sr\n0.007879 0.250000 0.500000 Sr\n0.984998 0.780487 0.182607 Si\n0.984998 0.719513 0.817393 Si\n0.015002 0.219513 0.817393 Si\n0.015002 0.280487 0.182607 Si\n0.006458 0.525468 0.372854 Si\n0.006458 0.974532 0.627146 Si\n0.993542 0.474532 0.627146 Si\n0.993542 0.025468 0.372854 Si\n0.285144 0.352833 0.387479 Si\n0.285144 0.147167 0.612521 Si\n0.714856 0.647167 0.612521 Si\n0.714856 0.852833 0.387479 Si\n0.710780 0.640188 0.111184 Si\n0.710780 0.859812 0.888816 Si\n0.289220 0.359812 0.888816 Si\n0.289220 0.140188 0.111184 Si\n0.716050 0.357760 0.377648 Si\n0.716050 0.142240 0.622352 Si\n0.283950 0.642240 0.622352 Si\n0.283950 0.857760 0.377648 Si\n0.282269 0.654052 0.123495 Si\n0.282269 0.845948 0.876505 Si\n0.717731 0.345948 0.876505 Si\n0.717731 0.154052 0.123495 Si\n0.985685 0.720322 0.315082 Si\n0.985685 0.779678 0.684918 Si\n0.014315 0.279678 0.684918 Si\n0.014315 0.220322 0.315082 Si\n0.992010 0.977507 0.128005 Si\n0.992010 0.522493 0.871995 Si\n0.007990 0.022493 0.871995 Si\n0.007990 0.477507 0.128005 Si\n0.839345 0.737370 0.131682 O\n0.839345 0.762630 0.868318 O\n0.160655 0.262630 0.868318 O\n0.160655 0.237370 0.131682 O\n0.918371 0.745529 0.247899 O\n0.918371 0.754471 0.752101 O\n0.081629 0.254471 0.752101 O\n0.081629 0.245529 0.247899 O\n0.197819 0.744611 0.167085 O\n0.197819 0.755389 0.832915 O\n0.802181 0.255389 0.832915 O\n0.802181 0.244611 0.167085 O\n0.976862 0.900620 0.183865 O\n0.976862 0.599380 0.816135 O\n0.023138 0.099380 0.816135 O\n0.023138 0.400620 0.183865 O\n0.031716 0.577812 0.438196 O\n0.031716 0.922188 0.561804 O\n0.968284 0.422188 0.561804 O\n0.968284 0.077812 0.438196 O\n0.799814 0.469618 0.366141 O\n0.799814 0.030382 0.633859 O\n0.200186 0.530382 0.633859 O\n0.200186 0.969618 0.366141 O\n0.171545 0.443463 0.354725 O\n0.171545 0.056537 0.645275 O\n0.828455 0.556537 0.645275 O\n0.828455 0.943463 0.354725 O\n0.023024 0.601526 0.316934 O\n0.023024 0.898474 0.683066 O\n0.976976 0.398474 0.683066 O\n0.976976 0.101526 0.316934 O\n0.277854 0.353558 0.458791 O\n0.277854 0.146442 0.541209 O\n0.722146 0.646442 0.541209 O\n0.722146 0.853558 0.458791 O\n0.494751 0.357143 0.357296 O\n0.494751 0.142857 0.642704 O\n0.505249 0.642857 0.642704 O\n0.505249 0.857143 0.357296 O\n0.821932 0.750111 0.363222 O\n0.821932 0.749889 0.636778 O\n0.178068 0.249889 0.636778 O\n0.178068 0.250111 0.363222 O\n0.708204 0.642924 0.039202 O\n0.708204 0.857076 0.960798 O\n0.291796 0.357076 0.960798 O\n0.291796 0.142924 0.039202 O\n0.504688 0.648365 0.142980 O\n0.504688 0.851635 0.857020 O\n0.495312 0.351635 0.857020 O\n0.495312 0.148365 0.142980 O\n0.811950 0.541974 0.137434 O\n0.811950 0.958026 0.862566 O\n0.188050 0.458026 0.862566 O\n0.188050 0.041974 0.137434 O\n0.750699 0.333525 0.446554 O\n0.750699 0.166475 0.553446 O\n0.249301 0.666475 0.553446 O\n0.249301 0.833525 0.446554 O\n0.181096 0.778116 0.330734 O\n0.181096 0.721884 0.669266 O\n0.818904 0.221884 0.669266 O\n0.818904 0.278116 0.330734 O\n0.242048 0.667332 0.054021 O\n0.242048 0.832668 0.945979 O\n0.757952 0.332668 0.945979 O\n0.757952 0.167332 0.054021 O\n0.186192 0.551528 0.147955 O\n0.186192 0.948472 0.852045 O\n0.813808 0.448472 0.852045 O\n0.813808 0.051528 0.147955 O\n0.982985 0.925611 0.062521 O\n0.982985 0.574389 0.937479 O\n0.017015 0.074389 0.937479 O\n0.017015 0.425611 0.062521 O\n0.551593 0.906873 0.047849 O\n0.551593 0.593127 0.952151 O\n0.448407 0.093127 0.952151 O\n0.448407 0.406873 0.047849 O\n0.403317 0.596114 0.449342 O\n0.403317 0.903886 0.550658 O\n0.596683 0.403886 0.550658 O\n0.596683 0.096114 0.449342 O\n0.482759 0.922056 0.190273 O\n0.482759 0.577944 0.809727 O\n0.517241 0.077944 0.809727 O\n0.517241 0.422056 0.190273 O\n0.507437 0.605167 0.288935 O\n0.507437 0.894833 0.711065 O\n0.492563 0.394833 0.711065 O\n0.492563 0.105167 0.288935 O\n",
"nsites": 144,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Na-O-Si-Sr",
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"volume": 2163.0220332493604,
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"formula_full": "Na16 Sr4 Si32 O92",
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},
{
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{
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}