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{
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{
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{
"id": "mp-769381",
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"structure_string": "Ca6 Ta4 O16\n1.0\n3.430750 -6.363025 0.000000\n3.430750 6.363025 0.000000\n0.000000 0.000000 9.307322\nCa Ta O\n6 4 16\ndirect\n0.390591 0.109409 0.750000 Ca\n0.000000 0.000000 0.000000 Ca\n0.109409 0.390591 0.250000 Ca\n0.890591 0.609409 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.609409 0.890591 0.250000 Ca\n0.616327 0.383673 0.118261 Ta\n0.883673 0.116327 0.618261 Ta\n0.383673 0.616327 0.881739 Ta\n0.116327 0.883673 0.381739 Ta\n0.336108 0.106424 0.497897 O\n0.393576 0.163892 0.002103 O\n0.500588 0.499412 0.751630 O\n0.999412 0.000588 0.251630 O\n0.742868 0.257132 0.221111 O\n0.757132 0.242868 0.721111 O\n0.106424 0.336108 0.502103 O\n0.836108 0.606424 0.002103 O\n0.163892 0.393576 0.997897 O\n0.893576 0.663892 0.497897 O\n0.499412 0.500588 0.248370 O\n0.257132 0.742868 0.778889 O\n0.242868 0.757132 0.278889 O\n0.000588 0.999412 0.748370 O\n0.606424 0.836108 0.997897 O\n0.663892 0.893576 0.502103 O\n",
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{
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"created_at": "2022-09-04T14:39:18.390379Z",
"structure_string": "Mg14 Mn1 V1\n1.0\n6.301249 0.000000 0.000000\n-3.150625 5.457042 -0.000000\n0.000000 0.000000 10.033986\nMg Mn V\n14 1 1\ndirect\n0.168274 0.834137 0.125000 Mg\n0.168870 0.834434 0.625000 Mg\n0.665863 0.331726 0.125000 Mg\n0.665566 0.331130 0.625000 Mg\n0.665863 0.834137 0.125000 Mg\n0.665566 0.834434 0.625000 Mg\n0.328632 0.171368 0.374588 Mg\n0.328632 0.171368 0.875412 Mg\n0.328632 0.657265 0.374588 Mg\n0.328632 0.657265 0.875412 Mg\n0.842735 0.171368 0.374588 Mg\n0.842735 0.171368 0.875412 Mg\n0.833333 0.666667 0.374839 Mg\n0.833333 0.666667 0.875161 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 V\n",
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{
"id": "mp-1222685",
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"structure_string": "La1 Yb1 Al4\n1.0\n0.000000 4.028073 4.028073\n4.028073 0.000000 4.028073\n4.028073 4.028073 0.000000\nLa Yb Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Yb\n0.624915 0.624915 0.125255 Al\n0.624915 0.125255 0.624915 Al\n0.125255 0.624915 0.624915 Al\n0.624915 0.624915 0.624915 Al\n",
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{
"id": "mp-1187327",
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"structure_string": "Tb1 Dy1 Hg2\n1.0\n0.000000 3.737024 3.737024\n3.737024 0.000000 3.737024\n3.737024 3.737024 0.000000\nTb Dy Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-553932",
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"structure_string": "Ga2 P2 O8\n1.0\n3.536611 -3.542228 0.000000\n3.536611 3.542228 0.000000\n0.000000 0.000000 7.002098\nGa P O\n2 2 8\ndirect\n0.812869 0.812869 0.000000 Ga\n0.187131 0.187131 0.500000 Ga\n0.316387 0.683613 0.250000 P\n0.683613 0.316387 0.750000 P\n0.833633 0.226077 0.568163 O\n0.166367 0.773923 0.068163 O\n0.773923 0.166367 0.931837 O\n0.732775 0.617799 0.784884 O\n0.226077 0.833633 0.431837 O\n0.617799 0.732775 0.215116 O\n0.382201 0.267225 0.715116 O\n0.267225 0.382201 0.284884 O\n",
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{
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{
"id": "mp-735483",
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"structure_string": "Na6 Li2 Mo4 H24 O28\n1.0\n10.873216 -4.400426 0.000000\n10.873216 4.400426 0.000000\n9.092350 0.000000 7.410786\nNa Li Mo H O\n6 2 4 24 28\ndirect\n0.956224 0.760951 0.468619 Na\n0.760951 0.468619 0.956224 Na\n0.468619 0.956224 0.760951 Na\n0.260951 0.456224 0.968619 Na\n0.456224 0.968619 0.260951 Na\n0.968619 0.260951 0.456224 Na\n0.490817 0.490817 0.490817 Li\n0.990817 0.990817 0.990817 Li\n0.373682 0.373682 0.373682 Mo\n0.873682 0.873682 0.873682 Mo\n0.128476 0.128476 0.128476 Mo\n0.628476 0.628476 0.628476 Mo\n0.401886 0.263215 0.796288 H\n0.263215 0.796288 0.401886 H\n0.796288 0.401886 0.263215 H\n0.763215 0.901886 0.296288 H\n0.901886 0.296288 0.763215 H\n0.296288 0.763215 0.901886 H\n0.231863 0.730532 0.593457 H\n0.730532 0.593457 0.231863 H\n0.593457 0.231863 0.730532 H\n0.230532 0.731863 0.093457 H\n0.731863 0.093457 0.230532 H\n0.093457 0.230532 0.731863 H\n0.427357 0.767275 0.106926 H\n0.767275 0.106926 0.427357 H\n0.106926 0.427357 0.767275 H\n0.267275 0.927357 0.606926 H\n0.927357 0.606926 0.267275 H\n0.606926 0.267275 0.927357 H\n0.022137 0.605744 0.768061 H\n0.605744 0.768061 0.022137 H\n0.768061 0.022137 0.605744 H\n0.105744 0.522137 0.268061 H\n0.522137 0.268061 0.105744 H\n0.268061 0.105744 0.522137 H\n0.429351 0.429351 0.429351 O\n0.929351 0.929351 0.929351 O\n0.182520 0.563608 0.316589 O\n0.563608 0.316589 0.182520 O\n0.316589 0.182520 0.563608 O\n0.063608 0.682520 0.816589 O\n0.682520 0.816589 0.063608 O\n0.816589 0.063608 0.682520 O\n0.184823 0.184823 0.184823 O\n0.684823 0.684823 0.684823 O\n0.889596 0.258233 0.183832 O\n0.258233 0.183832 0.889596 O\n0.183832 0.889596 0.258233 O\n0.758233 0.389596 0.683832 O\n0.389596 0.683832 0.758233 O\n0.683832 0.758233 0.389596 O\n0.468851 0.325644 0.742009 O\n0.325644 0.742009 0.468851 O\n0.742009 0.468851 0.325644 O\n0.825644 0.968851 0.242009 O\n0.968851 0.242009 0.825644 O\n0.242009 0.825644 0.968851 O\n0.010095 0.550552 0.743086 O\n0.550552 0.743086 0.010095 O\n0.743086 0.010095 0.550552 O\n0.050552 0.510095 0.243086 O\n0.510095 0.243086 0.050552 O\n0.243086 0.050552 0.510095 O\n",
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{
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"structure_string": "Ge2 N4 F10\n1.0\n6.070877 0.000000 0.000000\n0.000000 6.070877 0.000000\n0.000000 0.000000 7.698147\nGe N F\n2 4 10\ndirect\n0.500000 0.000000 0.231865 Ge\n0.000000 0.500000 0.768135 Ge\n0.500000 0.000000 0.580364 N\n0.000000 0.500000 0.419636 N\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.004322 F\n0.000000 0.500000 0.995678 F\n0.696695 0.210701 0.281454 F\n0.303305 0.789299 0.281454 F\n0.710701 0.803305 0.281454 F\n0.289299 0.196695 0.281454 F\n0.803305 0.289299 0.718546 F\n0.196695 0.710701 0.718546 F\n0.789299 0.696695 0.718546 F\n0.210701 0.303305 0.718546 F\n",
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{
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"structure_string": "Nb1 V1 F6\n1.0\n5.077432 -2.779748 0.000000\n5.077432 2.779748 0.000000\n3.555599 0.000000 4.567825\nNb V F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 V\n0.257270 0.826788 0.663685 F\n0.663685 0.257270 0.826788 F\n0.173212 0.336315 0.742730 F\n0.336315 0.742730 0.173212 F\n0.742730 0.173212 0.336315 F\n0.826788 0.663685 0.257270 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"V",
"F"
],
"chemical_system": "F-Nb-V",
"density": 3.3205309320676033,
"density_atomic": 0.0620441718388609,
"volume": 128.940394607528,
"volume_molar": 9.706215074705982,
"formula_full": "Nb1 V1 F6",
"formula_reduced": "NbVF6",
"formula_anonymous": "ABC6",
"energy": -55.97319155,
"energy_per_atom": -6.99664894375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.50119155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001398,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.407000Z",
"spacegroup": 148
},
{
"id": "mp-1043010",
"created_at": "2022-09-04T14:39:18.408391Z",
"structure_string": "Zn4 Cu4 Ge8 O24\n1.0\n9.450966 0.000000 0.000000\n0.000000 5.435085 0.000000\n0.000000 1.570859 9.492526\nZn Cu Ge O\n4 4 8 24\ndirect\n0.504880 0.548347 0.249569 Zn\n0.004880 0.951653 0.750431 Zn\n0.495120 0.451653 0.750431 Zn\n0.995120 0.048347 0.249569 Zn\n0.649772 0.040320 0.242099 Cu\n0.149772 0.459680 0.757901 Cu\n0.350228 0.959680 0.757901 Cu\n0.850228 0.540320 0.242099 Cu\n0.339349 0.173205 0.060140 Ge\n0.839349 0.326795 0.939860 Ge\n0.660651 0.826795 0.939860 Ge\n0.160651 0.673205 0.060140 Ge\n0.340427 0.764426 0.461205 Ge\n0.840427 0.735574 0.538795 Ge\n0.659573 0.235574 0.538795 Ge\n0.159573 0.264426 0.461205 Ge\n0.273822 0.508151 0.386413 O\n0.773822 0.991849 0.613587 O\n0.726178 0.491849 0.613587 O\n0.226178 0.008151 0.386413 O\n0.311419 0.842717 0.110443 O\n0.811419 0.657283 0.889557 O\n0.688581 0.157283 0.889557 O\n0.188581 0.342717 0.110443 O\n0.990632 0.285992 0.386238 O\n0.490632 0.214008 0.613762 O\n0.009368 0.714008 0.613762 O\n0.509368 0.785992 0.386238 O\n0.011291 0.768021 0.144661 O\n0.511291 0.731979 0.855339 O\n0.988709 0.231979 0.855339 O\n0.488709 0.268021 0.144661 O\n0.350038 0.226295 0.872747 O\n0.850038 0.273705 0.127253 O\n0.649962 0.773705 0.127253 O\n0.149962 0.726295 0.872747 O\n0.330169 0.689954 0.648713 O\n0.830169 0.810046 0.351287 O\n0.669831 0.310046 0.351287 O\n0.169831 0.189954 0.648713 O\n",
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Cu-Ge-O-Zn",
"density": 5.043337144387138,
"density_atomic": 0.08203433364682629,
"volume": 487.60071816037123,
"volume_molar": 7.341000398597109,
"formula_full": "Zn4 Cu4 Ge8 O24",
"formula_reduced": "ZnCu(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -247.04382362,
"energy_per_atom": -6.1760955905,
"energy_above_hull": null,
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"energy_uncorrected": -230.55582362,
"band_gap": 0.1103,
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"is_magnetic": true,
"total_magnetization": 4.0008098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.476000Z",
"spacegroup": 14
}
]
}