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{
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{
"id": "mp-559482",
"created_at": "2022-09-04T14:46:16.461825Z",
"structure_string": "Ti4 Bi4 O14\n1.0\n0.000000 5.206548 5.206548\n5.206548 0.000000 5.206548\n5.206548 5.206548 0.000000\nTi Bi O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.125000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Bi\n0.125000 0.625000 0.625000 Bi\n0.625000 0.125000 0.625000 Bi\n0.625000 0.625000 0.125000 Bi\n0.198820 0.801180 0.801180 O\n0.801180 0.198820 0.801180 O\n0.500000 0.500000 0.500000 O\n0.051180 0.448820 0.448820 O\n0.801180 0.801180 0.198820 O\n0.801180 0.198820 0.198820 O\n0.198820 0.801180 0.198820 O\n0.448820 0.051180 0.448820 O\n0.448820 0.051180 0.051180 O\n0.198820 0.198820 0.801180 O\n0.051180 0.448820 0.051180 O\n0.051180 0.051180 0.448820 O\n0.448820 0.448820 0.051180 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 22,
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"formula_full": "Ti4 Bi4 O14",
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"spacegroup": 227
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{
"id": "mp-560513",
"created_at": "2022-09-04T14:46:17.458478Z",
"structure_string": "Gd6 Si4 Cl10 O12\n1.0\n5.276554 5.361037 0.000000\n-5.276554 5.361037 0.000000\n0.000000 2.684543 11.567099\nGd Si Cl O\n6 4 10 12\ndirect\n0.583526 0.081032 0.668983 Gd\n0.000000 0.500000 0.000000 Gd\n0.416474 0.918968 0.331017 Gd\n0.918968 0.416474 0.331017 Gd\n0.500000 0.000000 0.000000 Gd\n0.081032 0.583526 0.668983 Gd\n0.109511 0.819207 0.143026 Si\n0.180793 0.890489 0.856974 Si\n0.819207 0.109511 0.143026 Si\n0.890489 0.180793 0.856974 Si\n0.115386 0.674269 0.420562 Cl\n0.620884 0.620884 0.356101 Cl\n0.325731 0.884614 0.579438 Cl\n0.315670 0.315670 0.995985 Cl\n0.379116 0.379116 0.643899 Cl\n0.884614 0.325731 0.579438 Cl\n0.674269 0.115386 0.420562 Cl\n0.222923 0.222923 0.336942 Cl\n0.684330 0.684330 0.004015 Cl\n0.777077 0.777077 0.663058 Cl\n0.953431 0.953431 0.190565 O\n0.957482 0.389995 0.827983 O\n0.854929 0.145071 0.000000 O\n0.389995 0.957482 0.827983 O\n0.129586 0.695398 0.827850 O\n0.304602 0.870414 0.172150 O\n0.870414 0.304602 0.172150 O\n0.145071 0.854929 0.000000 O\n0.695398 0.129586 0.827850 O\n0.046569 0.046569 0.809435 O\n0.042518 0.610005 0.172017 O\n0.610005 0.042518 0.172017 O\n",
"nsites": 32,
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"elements": [
"Gd",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-Gd-O-Si",
"density": 4.0659015027598855,
"density_atomic": 0.04889859023239092,
"volume": 654.4155945584475,
"volume_molar": 12.315571331156441,
"formula_full": "Gd6 Si4 Cl10 O12",
"formula_reduced": "Gd3Si2Cl5O6",
"formula_anonymous": "A2B3C5D6",
"energy": -286.88981397000003,
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"energy_uncorrected": -272.50581397,
"band_gap": 2.5055,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.891000Z",
"spacegroup": 12
},
{
"id": "mp-1097672",
"created_at": "2022-09-04T14:46:17.481860Z",
"structure_string": "Cs2 Hg1 Te1\n1.0\n-6.813197 7.486997 9.517215\n6.813197 -7.486997 9.517215\n6.813197 7.486997 -9.517215\nCs Hg Te\n2 1 1\ndirect\n0.220527 0.000000 0.220527 Cs\n0.779473 0.000000 0.779473 Cs\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
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"elements": [
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"Hg",
"Te"
],
"chemical_system": "Cs-Hg-Te",
"density": 0.5079345161821781,
"density_atomic": 0.0020598306398527393,
"volume": 1941.9072241230313,
"volume_molar": 292.3609661632441,
"formula_full": "Cs2 Hg1 Te1",
"formula_reduced": "Cs2HgTe",
"formula_anonymous": "ABC2",
"energy": -6.20736386,
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"energy_uncorrected": -5.78536386,
"band_gap": 0.9072999999999998,
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"updated_at": "2021-11-28T01:37:30.118000Z",
"spacegroup": 71
},
{
"id": "mp-753048",
"created_at": "2022-09-04T14:46:14.070665Z",
"structure_string": "Ti3 Sn3 O12\n1.0\n3.347236 4.594969 0.000000\n-3.347236 4.594969 0.000000\n0.000000 2.855724 6.876495\nTi Sn O\n3 3 12\ndirect\n0.676028 0.676028 0.314257 Ti\n0.654970 0.654970 0.819277 Ti\n0.994830 0.994830 0.000300 Ti\n0.336859 0.336859 0.166209 Sn\n0.332168 0.332168 0.671072 Sn\n0.998610 0.998610 0.501776 Sn\n0.633390 0.016170 0.677303 O\n0.966522 0.373429 0.339033 O\n0.093684 0.093684 0.715313 O\n0.447206 0.447206 0.366974 O\n0.770948 0.770948 0.044070 O\n0.899445 0.899445 0.288906 O\n0.571388 0.571388 0.628092 O\n0.220293 0.220293 0.974227 O\n0.373429 0.966522 0.339033 O\n0.704769 0.309292 0.988429 O\n0.016170 0.633390 0.677303 O\n0.309292 0.704769 0.988429 O\n",
"nsites": 18,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "O-Sn-Ti",
"density": 5.430199298931047,
"density_atomic": 0.08509547333743699,
"volume": 211.52711529816548,
"volume_molar": 7.076922571568344,
"formula_full": "Ti3 Sn3 O12",
"formula_reduced": "TiSnO4",
"formula_anonymous": "ABC4",
"energy": -144.77059819,
"energy_per_atom": -8.042811010555555,
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"band_gap": 1.6117,
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"updated_at": "2021-11-28T01:37:30.574000Z",
"spacegroup": 8
},
{
"id": "mp-559314",
"created_at": "2022-09-04T14:46:12.134268Z",
"structure_string": "Na40 Ti8 P16 O72 F8\n1.0\n11.138870 0.000000 0.000000\n0.000000 11.870268 0.000000\n0.000000 0.000000 13.830848\nNa Ti P O F\n40 8 16 72 8\ndirect\n0.747583 0.338245 0.755917 Na\n0.252417 0.161755 0.255917 Na\n0.241707 0.667544 0.002164 Na\n0.247583 0.661755 0.744083 Na\n0.512468 0.249764 0.874830 Na\n0.758293 0.332456 0.997836 Na\n0.500000 0.000000 0.000000 Na\n0.247191 0.422630 0.124574 Na\n0.241707 0.167544 0.497836 Na\n0.987532 0.249764 0.374830 Na\n0.487532 0.250236 0.374830 Na\n0.752417 0.338245 0.255917 Na\n0.500000 0.500000 0.000000 Na\n0.258293 0.667544 0.502164 Na\n0.487532 0.750236 0.125170 Na\n0.752809 0.077370 0.624574 Na\n0.747191 0.577370 0.375426 Na\n0.012468 0.750236 0.625170 Na\n0.747583 0.838245 0.744083 Na\n0.741707 0.332456 0.497836 Na\n0.000000 0.000000 0.500000 Na\n0.741707 0.832456 0.002164 Na\n0.247583 0.161755 0.755917 Na\n0.747191 0.077370 0.124574 Na\n0.252809 0.422630 0.624574 Na\n0.752809 0.577370 0.875426 Na\n0.012468 0.250236 0.874830 Na\n0.512468 0.749764 0.625170 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.252417 0.661755 0.244083 Na\n0.752417 0.838245 0.244083 Na\n0.252809 0.922630 0.875426 Na\n0.258293 0.167544 0.997836 Na\n0.000000 0.000000 0.000000 Na\n0.247191 0.922630 0.375426 Na\n0.987532 0.749764 0.125170 Na\n0.758293 0.832456 0.502164 Na\n0.486812 0.002548 0.264261 Ti\n0.513188 0.497452 0.764261 Ti\n0.486812 0.502548 0.235739 Ti\n0.986812 0.997452 0.235739 Ti\n0.013188 0.502548 0.735739 Ti\n0.986812 0.497452 0.264261 Ti\n0.013188 0.002548 0.764261 Ti\n0.513188 0.997452 0.735739 Ti\n0.514475 0.744591 0.370690 P\n0.985525 0.744591 0.870690 P\n0.014475 0.755409 0.370690 P\n0.248938 0.422654 0.873115 P\n0.485525 0.255409 0.629310 P\n0.748938 0.077346 0.873115 P\n0.748938 0.577346 0.626885 P\n0.251062 0.422654 0.373115 P\n0.985525 0.244591 0.629310 P\n0.514475 0.244591 0.129310 P\n0.751062 0.077346 0.373115 P\n0.014475 0.255409 0.129310 P\n0.248938 0.922654 0.626885 P\n0.251062 0.922654 0.126885 P\n0.751062 0.577346 0.126885 P\n0.485525 0.755409 0.870690 P\n0.958722 0.635292 0.350028 O\n0.963199 0.798720 0.466732 O\n0.770010 0.204840 0.372508 O\n0.386637 0.948177 0.642794 O\n0.847621 0.252589 0.628935 O\n0.886637 0.051823 0.857206 O\n0.036801 0.701280 0.966732 O\n0.152379 0.247411 0.128935 O\n0.770010 0.704840 0.127492 O\n0.317944 0.977803 0.215665 O\n0.963199 0.298720 0.033268 O\n0.791761 0.021723 0.467242 O\n0.613363 0.051823 0.357206 O\n0.682056 0.522197 0.715665 O\n0.729990 0.704840 0.627492 O\n0.541278 0.635292 0.850028 O\n0.958722 0.135292 0.149972 O\n0.527192 0.334328 0.715430 O\n0.317944 0.477803 0.284335 O\n0.182056 0.477803 0.784335 O\n0.972808 0.834328 0.284570 O\n0.208239 0.478277 0.967242 O\n0.527192 0.834328 0.784570 O\n0.536801 0.298720 0.533268 O\n0.113363 0.448177 0.357206 O\n0.208239 0.978277 0.532758 O\n0.570464 0.442983 0.326475 O\n0.570464 0.942983 0.173525 O\n0.429536 0.057017 0.826475 O\n0.386637 0.448177 0.857206 O\n0.708239 0.021723 0.967242 O\n0.458722 0.364708 0.149972 O\n0.041278 0.364708 0.649972 O\n0.027192 0.665672 0.784570 O\n0.613363 0.551823 0.142794 O\n0.458722 0.864708 0.350028 O\n0.472808 0.665672 0.284570 O\n0.027192 0.165672 0.715430 O\n0.182056 0.977803 0.715665 O\n0.041278 0.864708 0.850028 O\n0.472808 0.165672 0.215430 O\n0.291761 0.978277 0.032758 O\n0.270010 0.295160 0.372508 O\n0.729990 0.204840 0.872508 O\n0.541278 0.135292 0.649972 O\n0.152379 0.747411 0.371065 O\n0.652379 0.252589 0.128935 O\n0.817944 0.022197 0.284335 O\n0.682056 0.022197 0.784335 O\n0.347621 0.247411 0.628935 O\n0.036801 0.201280 0.533268 O\n0.463199 0.201280 0.033268 O\n0.652379 0.752589 0.371065 O\n0.847621 0.752589 0.871065 O\n0.347621 0.747411 0.871065 O\n0.229990 0.795160 0.627492 O\n0.463199 0.701280 0.466732 O\n0.291761 0.478277 0.467242 O\n0.972808 0.334328 0.215430 O\n0.886637 0.551823 0.642794 O\n0.536801 0.798720 0.966732 O\n0.229990 0.295160 0.872508 O\n0.929536 0.942983 0.673525 O\n0.817944 0.522197 0.215665 O\n0.113363 0.948177 0.142794 O\n0.070464 0.057017 0.326475 O\n0.429536 0.557017 0.673525 O\n0.708239 0.521723 0.532758 O\n0.070464 0.557017 0.173525 O\n0.929536 0.442983 0.826475 O\n0.791761 0.521723 0.032758 O\n0.270010 0.795160 0.127492 O\n0.877441 0.421179 0.385154 F\n0.622559 0.921179 0.614846 F\n0.622559 0.421179 0.885154 F\n0.377441 0.578821 0.114846 F\n0.122559 0.578821 0.614846 F\n0.877441 0.921179 0.114846 F\n0.122559 0.078821 0.885154 F\n0.377441 0.078821 0.385154 F\n",
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"P",
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],
"chemical_system": "F-Na-O-P-Ti",
"density": 2.8167451899612064,
"density_atomic": 0.07874301216837658,
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"volume_molar": 7.647841496236931,
"formula_full": "Na40 Ti8 P16 O72 F8",
"formula_reduced": "Na5TiP2O9F",
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"energy": -980.10132831,
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"updated_at": "2021-11-28T01:37:27.330000Z",
"spacegroup": 61
},
{
"id": "mp-510367",
"created_at": "2022-09-04T14:46:11.644529Z",
"structure_string": "Fe4 P4 O14\n1.0\n10.108895 0.000000 0.000000\n0.000000 4.566632 0.000000\n0.000000 0.706228 5.485090\nFe P O\n4 4 14\ndirect\n0.658235 0.887048 0.399374 Fe\n0.158235 0.112952 0.100626 Fe\n0.341765 0.112952 0.600626 Fe\n0.841765 0.887048 0.899374 Fe\n0.609317 0.357162 0.844814 P\n0.109317 0.642838 0.655186 P\n0.390683 0.642838 0.155186 P\n0.890683 0.357162 0.344814 P\n0.818633 0.124550 0.523281 O\n0.318633 0.875450 0.976719 O\n0.181367 0.875450 0.476719 O\n0.681367 0.124550 0.023281 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.463242 0.786934 0.354039 O\n0.963242 0.213066 0.145961 O\n0.801576 0.613314 0.238206 O\n0.301576 0.386686 0.261794 O\n0.198424 0.386686 0.761794 O\n0.698424 0.613314 0.738206 O\n0.036758 0.786934 0.854039 O\n0.536758 0.213066 0.645961 O\n",
"nsites": 22,
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"formula_full": "Fe4 P4 O14",
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{
"id": "mp-1223810",
"created_at": "2022-09-04T14:46:13.577366Z",
"structure_string": "K2 Na1 Cl3\n1.0\n-2.202786 2.202786 9.167381\n2.202786 -2.202786 9.167381\n2.202786 2.202786 -9.167381\nK Na Cl\n2 1 3\ndirect\n0.334256 0.334256 0.000000 K\n0.665744 0.665744 0.000000 K\n0.000000 0.000000 0.000000 Na\n0.842090 0.842090 0.000000 Cl\n0.157910 0.157910 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n",
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"formula_full": "K2 Na1 Cl3",
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{
"id": "mp-1227985",
"created_at": "2022-09-04T14:46:17.590845Z",
"structure_string": "Ba6 Br2 N3 Cl1\n1.0\n2.092784 10.874663 0.000000\n-2.092784 10.874663 0.000000\n0.000000 2.417125 7.903521\nBa Br N Cl\n6 2 3 1\ndirect\n0.924044 0.924044 0.688272 Ba\n0.257100 0.257100 0.686624 Ba\n0.589439 0.589439 0.689825 Ba\n0.075956 0.075956 0.311728 Ba\n0.410561 0.410561 0.310175 Ba\n0.742900 0.742900 0.313376 Ba\n0.333382 0.333382 0.000013 Br\n0.666618 0.666618 0.999987 Br\n0.500000 0.500000 0.500000 N\n0.833486 0.833486 0.499879 N\n0.166514 0.166514 0.500121 N\n0.000000 0.000000 0.000000 Cl\n",
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"density": 4.898613287352413,
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"volume": 359.7417316569069,
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"formula_full": "Ba6 Br2 N3 Cl1",
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