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{
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{
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{
"id": "mp-757322",
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"structure_string": "Li6 V6 P6 O24\n1.0\n3.758016 -6.509074 0.000000\n3.758016 6.509074 0.000000\n0.000000 0.000000 9.779541\nLi V P O\n6 6 6 24\ndirect\n0.202035 0.949548 0.253788 Li\n0.050452 0.252487 0.253788 Li\n0.252487 0.050452 0.753788 Li\n0.747513 0.797965 0.253788 Li\n0.797965 0.747513 0.753788 Li\n0.949548 0.202035 0.753788 Li\n0.054717 0.574725 0.476102 V\n0.520008 0.945283 0.476102 V\n0.425275 0.479992 0.476102 V\n0.479992 0.425275 0.976102 V\n0.574725 0.054717 0.976102 V\n0.945283 0.520008 0.976102 V\n0.333333 0.666667 0.176586 P\n0.000000 0.000000 0.002067 P\n0.000000 0.000000 0.502067 P\n0.333333 0.666667 0.768270 P\n0.666667 0.333333 0.676586 P\n0.666667 0.333333 0.268270 P\n0.102595 0.877663 0.445927 O\n0.170395 0.719496 0.127499 O\n0.376999 0.879738 0.815376 O\n0.120262 0.497260 0.815376 O\n0.280504 0.450899 0.127499 O\n0.333333 0.666667 0.340849 O\n0.000000 0.000000 0.160354 O\n0.000000 0.000000 0.660354 O\n0.333333 0.666667 0.605618 O\n0.122337 0.224931 0.445927 O\n0.549101 0.829605 0.127499 O\n0.224931 0.122337 0.945927 O\n0.502740 0.623001 0.815376 O\n0.775069 0.897405 0.445927 O\n0.450899 0.280504 0.627499 O\n0.497260 0.120262 0.315376 O\n0.623001 0.502740 0.315376 O\n0.829605 0.549101 0.627499 O\n0.666667 0.333333 0.840849 O\n0.666667 0.333333 0.105618 O\n0.897405 0.775069 0.945927 O\n0.719496 0.170395 0.627499 O\n0.879738 0.376999 0.315376 O\n0.877663 0.102595 0.945927 O\n",
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{
"id": "mp-1175744",
"created_at": "2022-09-04T14:45:09.047356Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.950065 0.141021 0.320230\n-0.228611 5.000924 -0.237683\n0.747904 -0.059251 19.635737\nLi Mn Co O\n9 2 5 16\ndirect\n0.876326 0.377169 0.127332 Li\n0.120807 0.613811 0.382189 Li\n0.383930 0.871484 0.621452 Li\n0.637324 0.124730 0.870814 Li\n0.362676 0.875270 0.129186 Li\n0.616070 0.128516 0.378548 Li\n0.879193 0.386189 0.617811 Li\n0.123674 0.622831 0.872668 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.247928 0.250287 0.250386 Co\n0.752072 0.749713 0.749614 Co\n0.500000 0.500000 0.000000 Co\n0.747168 0.749923 0.250766 Co\n0.252832 0.250077 0.749234 Co\n0.405525 0.190541 0.056033 O\n0.693736 0.445858 0.307187 O\n0.939901 0.709102 0.559327 O\n0.194695 0.946624 0.809329 O\n0.993465 0.685686 0.055624 O\n0.193389 0.944075 0.305936 O\n0.445961 0.166235 0.554595 O\n0.690532 0.446897 0.809040 O\n0.309468 0.553103 0.190960 O\n0.554039 0.833765 0.445405 O\n0.806611 0.055925 0.694064 O\n0.006535 0.314314 0.944376 O\n0.805305 0.053376 0.190671 O\n0.060099 0.290898 0.440673 O\n0.306264 0.554142 0.692813 O\n0.594475 0.809459 0.943967 O\n",
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{
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"structure_string": "Mn3 V2 Ga2 Co1\n1.0\n-2.889703 -2.889703 0.000000\n0.000000 2.889703 -2.889703\n2.893380 -2.893380 -5.783083\nMn V Ga Co\n3 2 2 1\ndirect\n0.500137 0.000274 0.499588 Mn\n0.249389 0.498779 0.251832 Mn\n0.750401 0.500802 0.748797 Mn\n0.874052 0.748103 0.377845 V\n0.376060 0.752119 0.871821 V\n0.625665 0.251330 0.123005 Ga\n0.124305 0.248610 0.627085 Ga\n0.999991 0.999982 0.000027 Co\n",
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{
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{
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{
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{
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{
"id": "mp-865532",
"created_at": "2022-09-04T14:45:09.044638Z",
"structure_string": "Ba2 Mg2 Te4 O14\n1.0\n3.698029 -7.734084 0.000000\n3.698029 7.734084 0.000000\n0.000000 0.000000 5.656394\nBa Mg Te O\n2 2 4 14\ndirect\n0.336036 0.920307 0.750000 Ba\n0.920307 0.336036 0.250000 Ba\n0.760547 0.525641 0.750000 Mg\n0.525641 0.760547 0.250000 Mg\n0.447499 0.299809 0.250000 Te\n0.967684 0.811336 0.250000 Te\n0.811336 0.967684 0.750000 Te\n0.299809 0.447499 0.750000 Te\n0.005482 0.005482 0.500000 O\n0.005482 0.005482 0.000000 O\n0.677345 0.648341 0.250000 O\n0.267932 0.993929 0.250000 O\n0.582984 0.295443 0.993192 O\n0.582984 0.295443 0.506808 O\n0.975172 0.662092 0.493403 O\n0.975172 0.662092 0.006597 O\n0.662092 0.975172 0.993403 O\n0.662092 0.975172 0.506597 O\n0.295443 0.582984 0.493192 O\n0.295443 0.582984 0.006808 O\n0.993929 0.267932 0.750000 O\n0.648341 0.677345 0.750000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mg",
"Te",
"O"
],
"chemical_system": "Ba-Mg-O-Te",
"density": 5.42805856646193,
"density_atomic": 0.06799450790457578,
"volume": 323.5555440871053,
"volume_molar": 8.856804682595156,
"formula_full": "Ba2 Mg2 Te4 O14",
"formula_reduced": "BaMgTe2O7",
"formula_anonymous": "ABC2D7",
"energy": -137.94640278,
"energy_per_atom": -6.270291035454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.32840278,
"band_gap": 1.8494,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000822,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.121000Z",
"spacegroup": 40
},
{
"id": "mp-1190186",
"created_at": "2022-09-04T14:45:09.101461Z",
"structure_string": "Zr8 O16\n1.0\n5.163611 0.000000 0.000000\n0.000000 5.335058 0.000000\n0.000000 0.000000 10.213953\nZr O\n8 16\ndirect\n0.752307 0.965113 0.384480 Zr\n0.247693 0.534887 0.884480 Zr\n0.747693 0.465113 0.615520 Zr\n0.252307 0.034887 0.115520 Zr\n0.247693 0.034887 0.615520 Zr\n0.752307 0.465113 0.115520 Zr\n0.252307 0.534887 0.384480 Zr\n0.747693 0.965113 0.884480 Zr\n0.998394 0.261156 0.478302 O\n0.001606 0.238844 0.978302 O\n0.501606 0.761156 0.521698 O\n0.498394 0.738844 0.021698 O\n0.001606 0.738844 0.521698 O\n0.998394 0.761156 0.021698 O\n0.498394 0.238844 0.478302 O\n0.501606 0.261156 0.978302 O\n0.625114 0.627742 0.288788 O\n0.374886 0.872258 0.788788 O\n0.874886 0.127742 0.711212 O\n0.125114 0.372258 0.211212 O\n0.374886 0.372258 0.711212 O\n0.625114 0.127742 0.211212 O\n0.125114 0.872258 0.288788 O\n0.874886 0.627742 0.788788 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Zr",
"density": 5.817597089276029,
"density_atomic": 0.08529522596961034,
"volume": 281.37565411399356,
"volume_molar": 7.06034914796476,
"formula_full": "Zr8 O16",
"formula_reduced": "ZrO2",
"formula_anonymous": "AB2",
"energy": -238.60971592,
"energy_per_atom": -9.942071496666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.61771592,
"band_gap": 3.5794,
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"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.434000Z",
"spacegroup": 61
}
]
}