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{
"id": "mp-554339",
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"structure_string": "Ba6 Mo4 P8 O36\n1.0\n4.926796 0.000000 0.000000\n1.864316 9.178451 0.000000\n0.570646 0.434565 18.251486\nBa Mo P O\n6 4 8 36\ndirect\n0.773766 0.996794 0.748039 Ba\n0.091652 0.404674 0.853726 Ba\n0.908348 0.595326 0.146274 Ba\n0.226234 0.003206 0.251961 Ba\n0.537730 0.408739 0.346579 Ba\n0.462270 0.591261 0.653421 Ba\n0.307088 0.766354 0.447519 Mo\n0.692912 0.233646 0.552481 Mo\n0.170410 0.226301 0.051317 Mo\n0.829590 0.773699 0.948683 Mo\n0.239148 0.141045 0.434537 P\n0.760852 0.858955 0.565463 P\n0.299910 0.847350 0.069804 P\n0.133878 0.287820 0.678558 P\n0.700090 0.152650 0.930196 P\n0.629695 0.265898 0.177205 P\n0.370305 0.734102 0.822795 P\n0.866122 0.712180 0.321442 P\n0.930931 0.270617 0.145759 O\n0.202244 0.406628 0.036815 O\n0.307078 0.770981 0.145341 O\n0.852051 0.992385 0.924322 O\n0.692922 0.229019 0.854659 O\n0.394662 0.158099 0.957961 O\n0.725219 0.412659 0.534519 O\n0.733422 0.814413 0.259807 O\n0.657791 0.018343 0.590127 O\n0.159261 0.762120 0.015225 O\n0.511802 0.821285 0.876470 O\n0.881011 0.223983 0.652606 O\n0.342209 0.981657 0.409873 O\n0.971940 0.555543 0.294212 O\n0.118989 0.776017 0.347394 O\n0.108381 0.235562 0.370173 O\n0.840739 0.237880 0.984775 O\n0.797756 0.593372 0.963185 O\n0.051703 0.140091 0.503739 O\n0.266578 0.185587 0.740193 O\n0.670280 0.697942 0.388770 O\n0.481580 0.424568 0.188443 O\n0.518420 0.575432 0.811557 O\n0.274781 0.587341 0.465481 O\n0.147949 0.007615 0.075678 O\n0.069069 0.729383 0.854241 O\n0.891619 0.764438 0.629827 O\n0.605338 0.841901 0.042039 O\n0.329720 0.302058 0.611230 O\n0.488198 0.178715 0.123530 O\n0.499742 0.202549 0.457320 O\n0.337393 0.822691 0.749884 O\n0.662607 0.177309 0.250116 O\n0.500258 0.797451 0.542680 O\n0.028060 0.444457 0.705788 O\n0.948297 0.859909 0.496261 O\n",
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"formula_full": "Ba6 Mo4 P8 O36",
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"updated_at": "2021-11-28T01:36:13.215000Z",
"spacegroup": 2
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{
"id": "mp-19281",
"created_at": "2022-09-04T14:43:04.665707Z",
"structure_string": "La4 Cr4 O12\n1.0\n-0.000001 5.561333 -0.000009\n0.000006 -0.000013 7.879166\n5.608065 -0.000001 0.000004\nLa Cr O\n4 4 12\ndirect\n0.991940 0.250006 0.037492 La\n0.508064 0.249995 0.537495 La\n0.491923 0.750009 0.462515 La\n0.008071 0.749997 0.962504 La\n0.000007 0.499996 0.500000 Cr\n0.500006 0.999998 0.000004 Cr\n0.499986 0.499998 0.000007 Cr\n0.999995 0.000007 0.499989 Cr\n0.920439 0.750001 0.518518 O\n0.579562 0.750000 0.018507 O\n0.420440 0.249997 0.981483 O\n0.079558 0.250003 0.481488 O\n0.287839 0.542472 0.712464 O\n0.212171 0.957523 0.212462 O\n0.787830 0.457524 0.787532 O\n0.712164 0.042475 0.287536 O\n0.712169 0.457526 0.287536 O\n0.787835 0.042479 0.787537 O\n0.212165 0.542471 0.212463 O\n0.287837 0.957524 0.712468 O\n",
"nsites": 20,
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"elements": [
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"density": 6.457324788475213,
"density_atomic": 0.08138751833598133,
"volume": 245.73792651394828,
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"formula_full": "La4 Cr4 O12",
"formula_reduced": "LaCrO3",
"formula_anonymous": "ABC3",
"energy": -181.66421725,
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},
{
"id": "mp-754434",
"created_at": "2022-09-04T14:43:04.572791Z",
"structure_string": "Hf3 N4\n1.0\n8.468969 -1.704595 0.000000\n8.468969 1.704595 0.000000\n8.125876 0.000000 2.932442\nHf N\n3 4\ndirect\n0.221991 0.221991 0.221991 Hf\n0.778009 0.778009 0.778009 Hf\n0.000000 0.000000 0.000000 Hf\n0.621885 0.621885 0.621885 N\n0.867737 0.867737 0.867737 N\n0.132263 0.132263 0.132263 N\n0.378115 0.378115 0.378115 N\n",
"nsites": 7,
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"elements": [
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"volume": 84.66641678181843,
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"formula_full": "Hf3 N4",
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"formula_anonymous": "A3B4",
"energy": -75.79475912000001,
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"spacegroup": 166
},
{
"id": "mp-1184431",
"created_at": "2022-09-04T14:43:04.594937Z",
"structure_string": "Gd3 Dy1\n1.0\n4.945776 0.000000 0.000000\n0.000000 4.945776 0.000000\n0.000000 0.000000 4.945776\nGd Dy\n3 1\ndirect\n0.000000 0.500000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.500000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Dy\n",
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"volume": 120.97714420094827,
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"formula_full": "Gd3 Dy1",
"formula_reduced": "Gd3Dy",
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"updated_at": "2021-11-28T01:36:02.463000Z",
"spacegroup": 221
},
{
"id": "mp-1181673",
"created_at": "2022-09-04T14:43:04.696874Z",
"structure_string": "Ga4 Pt12\n1.0\n6.658809 0.000000 0.000000\n0.000000 6.658809 0.000000\n0.000000 0.000000 5.706275\nGa Pt\n4 12\ndirect\n0.500000 0.000000 0.757183 Ga\n0.000000 0.500000 0.242817 Ga\n0.500000 0.000000 0.242817 Ga\n0.000000 0.500000 0.757183 Ga\n0.736055 0.763945 0.000000 Pt\n0.275920 0.775920 0.500000 Pt\n0.236055 0.736055 0.000000 Pt\n0.263945 0.236055 0.000000 Pt\n0.000000 0.000000 0.747822 Pt\n0.775920 0.724080 0.500000 Pt\n0.224080 0.275920 0.500000 Pt\n0.724080 0.224080 0.500000 Pt\n0.000000 0.000000 0.252178 Pt\n0.500000 0.500000 0.747822 Pt\n0.500000 0.500000 0.252178 Pt\n0.763945 0.263945 0.000000 Pt\n",
"nsites": 16,
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"elements": [
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"density": 17.194438537315204,
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"formula_full": "Ga4 Pt12",
"formula_reduced": "GaPt3",
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},
{
"id": "mp-1177350",
"created_at": "2022-09-04T14:43:04.952566Z",
"structure_string": "Li4 Mn5 Sb1 P6 O24\n1.0\n8.610082 0.000000 0.000000\n3.815667 7.802340 0.000000\n3.816445 2.438110 7.415083\nLi Mn Sb P O\n4 5 1 6 24\ndirect\n0.746842 0.144909 0.353751 Li\n0.289146 0.846165 0.645572 Li\n0.642333 0.285305 0.849343 Li\n0.847971 0.641318 0.293479 Li\n0.015611 0.002772 0.998519 Mn\n0.345780 0.350300 0.346277 Mn\n0.486574 0.504184 0.498754 Mn\n0.151262 0.153285 0.150647 Mn\n0.655692 0.655101 0.660016 Mn\n0.846844 0.841272 0.847153 Sb\n0.067063 0.746596 0.432233 P\n0.432337 0.066640 0.747343 P\n0.746783 0.431357 0.067042 P\n0.247983 0.552586 0.942625 P\n0.563503 0.945467 0.249852 P\n0.931489 0.244356 0.550765 P\n0.472285 0.906463 0.687879 O\n0.684594 0.472007 0.909025 O\n0.908065 0.680414 0.476815 O\n0.064001 0.907129 0.255199 O\n0.046164 0.807615 0.588490 O\n0.252050 0.598018 0.414981 O\n0.248173 0.083702 0.895982 O\n0.435315 0.244168 0.586722 O\n0.173183 0.408376 0.978455 O\n0.599997 0.413043 0.255306 O\n0.098351 0.753541 0.913579 O\n0.405170 0.002154 0.184602 O\n0.587560 0.039571 0.816016 O\n0.893415 0.243238 0.085383 O\n0.398573 0.576389 0.752427 O\n0.810779 0.585302 0.045527 O\n0.575831 0.755514 0.400547 O\n0.759627 0.908337 0.096435 O\n0.746848 0.400121 0.580916 O\n0.939670 0.176229 0.412424 O\n0.914165 0.094721 0.750381 O\n0.097691 0.297193 0.500222 O\n0.311457 0.522535 0.093916 O\n0.559826 0.089604 0.308400 O\n",
"nsites": 40,
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"volume": 498.1362828671272,
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"formula_full": "Li4 Mn5 Sb1 P6 O24",
"formula_reduced": "Li4Mn5Sb(PO4)6",
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"spacegroup": 1
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{
"id": "mp-1104791",
"created_at": "2022-09-04T14:43:04.956910Z",
"structure_string": "Li1 Mg8 Si4\n1.0\n6.413323 0.000000 0.000000\n0.000000 6.413323 0.000000\n0.000000 0.000000 6.413323\nLi Mg Si\n1 8 4\ndirect\n0.500000 0.500000 0.500000 Li\n0.244732 0.755268 0.755268 Mg\n0.755268 0.244732 0.755268 Mg\n0.755268 0.755268 0.244732 Mg\n0.244732 0.244732 0.244732 Mg\n0.244732 0.755268 0.244732 Mg\n0.755268 0.244732 0.244732 Mg\n0.755268 0.755268 0.755268 Mg\n0.244732 0.244732 0.755268 Mg\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n",
"nsites": 13,
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"elements": [
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"volume": 263.7845406495804,
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"formula_full": "Li1 Mg8 Si4",
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{
"id": "mp-15182",
"created_at": "2022-09-04T14:43:05.022190Z",
"structure_string": "Rb4 Li2 Co2 C12 N12\n1.0\n7.491811 0.000000 0.000000\n0.000000 7.211796 0.000000\n0.000000 7.181065 10.324551\nRb Li Co C N\n4 2 2 12 12\ndirect\n0.554225 0.737543 0.249423 Rb\n0.054225 0.262457 0.250577 Rb\n0.445775 0.262457 0.750577 Rb\n0.945775 0.737543 0.749423 Rb\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.856560 0.765976 0.023197 C\n0.643440 0.765976 0.523197 C\n0.143440 0.234024 0.976803 C\n0.356560 0.234024 0.476803 C\n0.293963 0.830055 0.526840 C\n0.793963 0.169945 0.973160 C\n0.010170 0.129527 0.821710 C\n0.510170 0.870473 0.678290 C\n0.989830 0.870473 0.178290 C\n0.489830 0.129527 0.321710 C\n0.206037 0.830055 0.026840 C\n0.706037 0.169945 0.473160 C\n0.981727 0.786439 0.290310 N\n0.481727 0.213561 0.209690 N\n0.165301 0.723146 0.543684 N\n0.334699 0.723146 0.043684 N\n0.834699 0.276854 0.456316 N\n0.665301 0.276854 0.956316 N\n0.234950 0.379443 0.962052 N\n0.734950 0.620557 0.537948 N\n0.765050 0.620557 0.037948 N\n0.265050 0.379443 0.462052 N\n0.018273 0.213561 0.709690 N\n0.518273 0.786439 0.790310 N\n",
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{
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{
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"density_atomic": 0.06314972421915747,
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"formula_full": "Tl4 Mo8 P12 O52",
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"updated_at": "2021-11-28T01:35:55.446000Z",
"spacegroup": 14
},
{
"id": "mp-1215567",
"created_at": "2022-09-04T14:43:05.039073Z",
"structure_string": "Yb1 Lu1 S1 O2\n1.0\n1.863948 -3.228452 0.000000\n1.863948 3.228452 0.000000\n0.000000 0.000000 6.869470\nYb Lu S O\n1 1 1 2\ndirect\n0.666667 0.333333 0.292369 Yb\n0.333333 0.666667 0.692884 Lu\n0.000000 0.000000 0.987238 S\n0.333333 0.666667 0.383970 O\n0.666667 0.333333 0.643540 O\n",
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},
{
"id": "mp-1192593",
"created_at": "2022-09-04T14:43:02.688356Z",
"structure_string": "Sm6 Mg23 C1\n1.0\n0.000000 7.141856 7.141856\n7.141856 0.000000 7.141856\n7.141856 7.141856 0.000000\nSm Mg C\n6 23 1\ndirect\n0.816986 0.816986 0.183014 Sm\n0.183014 0.816986 0.183014 Sm\n0.816986 0.183014 0.183014 Sm\n0.183014 0.183014 0.816986 Sm\n0.816986 0.183014 0.816986 Sm\n0.183014 0.816986 0.816986 Sm\n0.829898 0.829898 0.510306 Mg\n0.829898 0.510306 0.829898 Mg\n0.510306 0.829898 0.829898 Mg\n0.829898 0.829898 0.829898 Mg\n0.170102 0.170102 0.489694 Mg\n0.170102 0.489694 0.170102 Mg\n0.489694 0.170102 0.170102 Mg\n0.170102 0.170102 0.170102 Mg\n0.620257 0.620257 0.139229 Mg\n0.620257 0.139229 0.620257 Mg\n0.139229 0.620257 0.620257 Mg\n0.620257 0.620257 0.620257 Mg\n0.379743 0.379743 0.860771 Mg\n0.379743 0.860771 0.379743 Mg\n0.860771 0.379743 0.379743 Mg\n0.379743 0.379743 0.379743 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 C\n",
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}
]
}