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{
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{
"id": "mp-1216751",
"created_at": "2022-09-04T14:48:21.796770Z",
"structure_string": "Ti2 Nb2 Ga2 O12\n1.0\n4.693660 0.000000 0.000000\n0.000000 4.693660 0.000000\n0.000000 0.000000 9.078850\nTi Nb Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.499120 Ti\n0.000000 0.000000 0.999120 Ti\n0.500000 0.500000 0.833090 Nb\n0.000000 0.000000 0.333090 Nb\n0.500000 0.500000 0.167261 Ga\n0.000000 0.000000 0.667261 Ga\n0.195129 0.804871 0.165055 O\n0.199858 0.800142 0.499840 O\n0.193900 0.806100 0.835369 O\n0.804871 0.195129 0.165055 O\n0.800142 0.199858 0.499840 O\n0.806100 0.193900 0.835369 O\n0.300142 0.300142 0.999840 O\n0.306100 0.306100 0.335369 O\n0.304871 0.304871 0.665055 O\n0.699858 0.699858 0.999840 O\n0.693900 0.693900 0.335369 O\n0.695129 0.695129 0.665055 O\n",
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{
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"created_at": "2022-09-04T14:48:16.019339Z",
"structure_string": "Tb2 Zn17\n1.0\n5.112412 -4.487769 0.000000\n5.112412 4.487769 0.000000\n1.172966 0.000000 6.700820\nTb Zn\n2 17\ndirect\n0.334857 0.334857 0.334857 Tb\n0.665143 0.665143 0.665143 Tb\n0.838405 0.351682 0.351682 Zn\n0.000000 0.296834 0.703166 Zn\n0.296834 0.703166 0.000000 Zn\n0.296834 0.000000 0.703166 Zn\n0.000000 0.703166 0.296834 Zn\n0.648318 0.648318 0.161595 Zn\n0.899904 0.899904 0.899904 Zn\n0.703166 0.000000 0.296834 Zn\n0.000000 0.000000 0.500000 Zn\n0.648318 0.161595 0.648318 Zn\n0.161595 0.648318 0.648318 Zn\n0.100096 0.100096 0.100096 Zn\n0.351682 0.838405 0.351682 Zn\n0.351682 0.351682 0.838405 Zn\n0.703166 0.296834 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n",
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"elements": [
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],
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"formula_full": "Tb2 Zn17",
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"formula_anonymous": "A2B17",
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"updated_at": "2021-11-28T01:38:51.308000Z",
"spacegroup": 166
},
{
"id": "mp-561224",
"created_at": "2022-09-04T14:43:14.185408Z",
"structure_string": "Te4 O8\n1.0\n4.893432 0.000000 0.000000\n0.000000 5.043837 0.000000\n0.000000 0.000000 7.648556\nTe O\n4 8\ndirect\n0.714410 0.530575 0.378185 Te\n0.285590 0.030575 0.121815 Te\n0.214410 0.969425 0.621815 Te\n0.785590 0.469425 0.878185 Te\n0.529450 0.133749 0.938770 O\n0.029450 0.366251 0.061230 O\n0.406970 0.235000 0.317644 O\n0.470550 0.633749 0.561230 O\n0.970550 0.866251 0.438770 O\n0.093030 0.765000 0.817644 O\n0.593030 0.735000 0.182356 O\n0.906970 0.265000 0.682356 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-Te",
"density": 5.615451217493432,
"density_atomic": 0.06356633823251541,
"volume": 188.77916100980892,
"volume_molar": 9.473789001298108,
"formula_full": "Te4 O8",
"formula_reduced": "TeO2",
"formula_anonymous": "AB2",
"energy": -69.94254554,
"energy_per_atom": -5.828545461666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:06.769000Z",
"spacegroup": 19
},
{
"id": "mp-17972",
"created_at": "2022-09-04T14:42:24.070806Z",
"structure_string": "Zn4 Hg4 O2 F12\n1.0\n0.000000 5.316001 5.316001\n5.316001 0.000000 5.316001\n5.316001 5.316001 0.000000\nZn Hg O F\n4 4 2 12\ndirect\n0.125000 0.125000 0.625000 Zn\n0.125000 0.625000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.125000 0.125000 Zn\n0.625000 0.625000 0.125000 Hg\n0.625000 0.125000 0.625000 Hg\n0.125000 0.625000 0.625000 Hg\n0.625000 0.625000 0.625000 Hg\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.049478 0.450522 0.049478 F\n0.799478 0.200522 0.799478 F\n0.049478 0.049478 0.450522 F\n0.450522 0.049478 0.049478 F\n0.049478 0.450522 0.450522 F\n0.450522 0.450522 0.049478 F\n0.450522 0.049478 0.450522 F\n0.200522 0.799478 0.799478 F\n0.799478 0.200522 0.200522 F\n0.200522 0.799478 0.200522 F\n0.799478 0.799478 0.200522 F\n0.200522 0.200522 0.799478 F\n",
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"elements": [
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"chemical_system": "F-Hg-O-Zn",
"density": 7.317183289828485,
"density_atomic": 0.07322131483809101,
"volume": 300.4589585511679,
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"formula_full": "Zn4 Hg4 O2 F12",
"formula_reduced": "Zn2Hg2OF6",
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"energy": -83.97761031,
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"updated_at": "2021-11-28T01:35:45.390000Z",
"spacegroup": 227
},
{
"id": "mp-1079498",
"created_at": "2022-09-04T14:42:43.245368Z",
"structure_string": "Pr4 In2 Cu4\n1.0\n7.826424 0.000000 0.000000\n0.000000 7.826424 0.000000\n0.000000 0.000000 3.836013\nPr In Cu\n4 2 4\ndirect\n0.675379 0.175379 0.500000 Pr\n0.324621 0.824621 0.500000 Pr\n0.175379 0.324621 0.500000 Pr\n0.824621 0.675379 0.500000 Pr\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.117600 0.617600 0.000000 Cu\n0.882400 0.382400 0.000000 Cu\n0.617600 0.882400 0.000000 Cu\n0.382400 0.117600 0.000000 Cu\n",
"nsites": 10,
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"elements": [
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"In",
"Cu"
],
"chemical_system": "Cu-In-Pr",
"density": 7.4024559625910635,
"density_atomic": 0.042559173474940114,
"volume": 234.96696912801292,
"volume_molar": 14.150041620394681,
"formula_full": "Pr4 In2 Cu4",
"formula_reduced": "Pr2InCu2",
"formula_anonymous": "AB2C2",
"energy": -44.20195966,
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"updated_at": "2021-11-28T01:36:05.338000Z",
"spacegroup": 127
},
{
"id": "mp-1028003",
"created_at": "2022-09-04T14:42:07.301925Z",
"structure_string": "Mg14 Nb1 Zn1\n1.0\n6.322569 0.023584 0.000000\n-3.140860 5.440128 0.000000\n0.000000 0.000000 10.000086\nMg Nb Zn\n14 1 1\ndirect\n0.166932 0.333466 0.625000 Mg\n0.166833 0.833416 0.625000 Mg\n0.665010 0.335972 0.125000 Mg\n0.665959 0.333064 0.625000 Mg\n0.665010 0.829037 0.125000 Mg\n0.665959 0.832894 0.625000 Mg\n0.327649 0.160649 0.366631 Mg\n0.327649 0.160649 0.883369 Mg\n0.327649 0.667001 0.366631 Mg\n0.327649 0.667001 0.883369 Mg\n0.837693 0.168847 0.369685 Mg\n0.837693 0.168847 0.880315 Mg\n0.842406 0.671203 0.371107 Mg\n0.842406 0.671203 0.878893 Mg\n0.163530 0.831764 0.125000 Nb\n0.169971 0.334985 0.125000 Zn\n",
"nsites": 16,
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"elements": [
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"Nb",
"Zn"
],
"chemical_system": "Mg-Nb-Zn",
"density": 2.4018612684580014,
"density_atomic": 0.046417234776181523,
"volume": 344.6995513013674,
"volume_molar": 12.973932611535474,
"formula_full": "Mg14 Nb1 Zn1",
"formula_reduced": "Mg14NbZn",
"formula_anonymous": "ABC14",
"energy": -32.73230616,
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"total_magnetization": 3e-06,
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"updated_at": "2021-11-28T01:35:33.840000Z",
"spacegroup": 38
},
{
"id": "mp-562490",
"created_at": "2022-09-04T14:42:16.772937Z",
"structure_string": "Si4 O8\n1.0\n4.295217 5.504098 0.000000\n-4.295217 5.504098 0.000000\n0.000000 2.136504 4.699446\nSi O\n4 8\ndirect\n0.257135 0.053374 0.633384 Si\n0.946626 0.742865 0.866616 Si\n0.742865 0.946626 0.366616 Si\n0.053374 0.257135 0.133384 Si\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.780284 0.848385 0.105341 O\n0.151615 0.219716 0.394659 O\n0.157552 0.842448 0.750000 O\n0.842448 0.157552 0.250000 O\n0.848385 0.780284 0.605341 O\n0.219716 0.151615 0.894659 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.796065487346111,
"density_atomic": 0.05400491900237223,
"volume": 222.20198125790884,
"volume_molar": 11.15109673571674,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -100.37362132,
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"updated_at": "2021-11-28T01:35:42.016000Z",
"spacegroup": 15
},
{
"id": "mp-753835",
"created_at": "2022-09-04T14:43:22.209426Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n-2.908030 2.907931 4.148909\n3.061302 -3.061309 4.349434\n6.204325 6.204227 -0.000079\nLi Mn O F\n4 8 12 4\ndirect\n0.970097 0.999578 0.021188 Li\n0.470109 0.999578 0.228810 Li\n0.529895 0.500422 0.521192 Li\n0.029902 0.500422 0.728813 Li\n0.747445 0.000386 0.635259 Mn\n0.252562 0.499618 0.114752 Mn\n0.000005 0.249995 0.375004 Mn\n0.999992 0.750005 0.375002 Mn\n0.752554 0.499610 0.135247 Mn\n0.247445 0.000388 0.614760 Mn\n0.499998 0.250002 0.875005 Mn\n0.499988 0.749997 0.874998 Mn\n0.799030 0.501511 0.382083 O\n0.200974 0.998488 0.367923 O\n0.299047 0.501509 0.867912 O\n0.700950 0.998487 0.882095 O\n0.506601 0.285545 0.101159 O\n0.004165 0.713771 0.148715 O\n0.504186 0.713757 0.101274 O\n0.993401 0.214456 0.601168 O\n0.006584 0.285539 0.148830 O\n0.493418 0.214462 0.648840 O\n0.495830 0.786231 0.648724 O\n0.995821 0.786245 0.601283 O\n0.720895 0.002780 0.370978 F\n0.279088 0.497258 0.379005 F\n0.220909 0.002741 0.879009 F\n0.779110 0.497221 0.870973 F\n",
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"elements": [
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],
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"density": 3.8815259283146486,
"density_atomic": 0.08901712692634638,
"volume": 314.5462111259496,
"volume_molar": 6.765148424732666,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy": -212.86949266,
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"updated_at": "2021-11-28T01:36:10.383000Z",
"spacegroup": 62
},
{
"id": "mp-1018091",
"created_at": "2022-09-04T14:39:36.607541Z",
"structure_string": "Ca1 Ga1 Sn1 H1\n1.0\n2.192600 -3.797695 0.000000\n2.192600 3.797695 0.000000\n0.000000 0.000000 4.967900\nCa Ga Sn H\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.616400 Ga\n0.333333 0.666667 0.446500 Sn\n0.666667 0.333333 0.964000 H\n",
"nsites": 4,
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"elements": [
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"H"
],
"chemical_system": "Ca-Ga-H-Sn",
"density": 4.6066508108286,
"density_atomic": 0.04834790475167752,
"volume": 82.7336783371406,
"volume_molar": 12.455846413470585,
"formula_full": "Ca1 Ga1 Sn1 H1",
"formula_reduced": "CaGaSnH",
"formula_anonymous": "ABCD",
"energy": -14.08250881,
"energy_per_atom": -3.5206272025,
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"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.784000Z",
"spacegroup": 156
},
{
"id": "mp-1028185",
"created_at": "2022-09-04T14:46:22.963193Z",
"structure_string": "Rb1 Ca1 Mg14\n1.0\n6.752123 0.000000 0.000000\n-3.376062 5.847509 0.000000\n-0.000000 0.000000 10.632111\nRb Ca Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Rb\n0.166667 0.333333 0.125000 Ca\n0.172047 0.836023 0.125000 Mg\n0.170663 0.835331 0.625000 Mg\n0.663977 0.327953 0.125000 Mg\n0.664669 0.329337 0.625000 Mg\n0.663977 0.836023 0.125000 Mg\n0.664669 0.835331 0.625000 Mg\n0.340947 0.159053 0.368692 Mg\n0.340947 0.159053 0.881308 Mg\n0.340947 0.681895 0.368692 Mg\n0.340947 0.681895 0.881308 Mg\n0.818105 0.159053 0.368692 Mg\n0.818105 0.159053 0.881308 Mg\n0.833333 0.666667 0.375397 Mg\n0.833333 0.666667 0.874603 Mg\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ca-Mg-Rb",
"density": 1.8426063639898917,
"density_atomic": 0.03811441309823708,
"volume": 419.7887019475069,
"volume_molar": 15.800166578659832,
"formula_full": "Rb1 Ca1 Mg14",
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"formula_anonymous": "ABC14",
"energy": -23.35009301,
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"updated_at": "2021-11-28T01:37:30.387000Z",
"spacegroup": 187
},
{
"id": "mp-1205631",
"created_at": "2022-09-04T14:40:18.453087Z",
"structure_string": "Sr8 Co4 Sb4 O24\n1.0\n7.953126 -0.000484 -0.011277\n3.982707 -8.086253 -3.979528\n0.011302 0.000380 -7.948524\nSr Co Sb O\n8 4 4 24\ndirect\n0.627805 0.249869 0.624772 Sr\n0.375283 0.749870 0.877786 Sr\n0.122292 0.249919 0.125403 Sr\n0.874882 0.749881 0.372276 Sr\n0.374940 0.750111 0.372565 Sr\n0.122579 0.250071 0.624907 Sr\n0.874949 0.750152 0.877236 Sr\n0.627271 0.250140 0.125059 Sr\n0.750687 0.498652 0.750670 Co\n0.500786 0.998450 0.000808 Co\n0.999227 0.001586 0.499182 Co\n0.249303 0.501362 0.249373 Co\n0.749963 0.500057 0.249966 Sb\n0.500010 0.999990 0.500022 Sb\n0.250026 0.499959 0.750042 Sb\n0.999989 0.000032 0.999967 Sb\n0.753245 0.998731 0.499805 O\n0.503162 0.501255 0.749219 O\n0.249060 0.000273 0.000577 O\n0.999911 0.499644 0.249638 O\n0.248060 0.998630 0.501502 O\n0.995554 0.501326 0.749481 O\n0.750663 0.000300 0.999153 O\n0.500352 0.499810 0.250659 O\n0.873930 0.251971 0.374036 O\n0.622242 0.755598 0.622154 O\n0.372079 0.255818 0.872181 O\n0.123948 0.752208 0.123716 O\n0.127946 0.744218 0.627835 O\n0.876073 0.247751 0.876158 O\n0.626036 0.747981 0.125911 O\n0.377715 0.244433 0.377940 O\n0.001079 0.999657 0.749988 O\n0.750075 0.500186 0.000719 O\n0.498594 0.001493 0.245524 O\n0.251176 0.498635 0.497593 O\n0.999312 0.999580 0.250359 O\n0.749743 0.500194 0.499081 O\n0.499993 0.001329 0.753090 O\n0.250060 0.498874 0.003648 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Co-O-Sb-Sr",
"density": 5.872349078542671,
"density_atomic": 0.07825137620177618,
"volume": 511.17311850027335,
"volume_molar": 7.695891180842016,
"formula_full": "Sr8 Co4 Sb4 O24",
"formula_reduced": "Sr2CoSbO6",
"formula_anonymous": "ABC2D6",
"energy": -271.38532234,
"energy_per_atom": -6.784633058500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.34532234,
"band_gap": 0.2016999999999997,
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"is_magnetic": true,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.684000Z",
"spacegroup": 225
},
{
"id": "mp-1520845",
"created_at": "2022-09-04T14:41:55.224337Z",
"structure_string": "Li1 La1 V4 O12\n1.0\n0.000000 -3.599590 -4.098722\n0.000000 -3.599590 4.098722\n-7.408461 0.000000 0.000000\nLi La V O\n1 1 4 12\ndirect\n0.998863 0.001137 0.500000 Li\n0.470546 0.529454 -0.000000 La\n0.479997 0.034025 0.259635 V\n0.479997 0.034025 0.740365 V\n0.965975 0.520003 0.740365 V\n0.965975 0.520003 0.259635 V\n0.303064 0.268420 0.255781 O\n0.731580 0.696936 0.255781 O\n0.731580 0.696936 0.744219 O\n0.303064 0.268420 0.744219 O\n0.242664 0.757336 0.207709 O\n0.795604 0.204396 0.304258 O\n0.795604 0.204396 0.695742 O\n0.242664 0.757336 0.792291 O\n0.549196 0.040129 0.000000 O\n0.437323 0.958565 0.500000 O\n0.959871 0.450804 -0.000000 O\n0.041435 0.562677 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"La",
"V",
"O"
],
"chemical_system": "La-Li-O-V",
"density": 4.114077654281689,
"density_atomic": 0.08234040730879581,
"volume": 218.6046995431512,
"volume_molar": 7.313712619146467,
"formula_full": "Li1 La1 V4 O12",
"formula_reduced": "LiLaV4O12",
"formula_anonymous": "ABC4D12",
"energy": -147.55338521000002,
"energy_per_atom": -8.197410289444445,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -132.50938521,
"band_gap": 1.0423999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.630000Z",
"spacegroup": 38
}
]
}