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{
"id": "mp-1105179",
"created_at": "2022-09-04T14:46:11.710415Z",
"structure_string": "Mn4 Fe2 Re2 O12\n1.0\n5.303493 -0.004247 -0.002794\n-0.004493 5.427398 -0.004318\n0.011252 -0.011460 7.865596\nMn Fe Re O\n4 2 2 12\ndirect\n0.009160 0.049773 0.761538 Mn\n0.510783 0.450972 0.256129 Mn\n0.990782 0.950475 0.238437 Mn\n0.489427 0.548902 0.743782 Mn\n0.000147 0.499874 0.999950 Fe\n0.499861 0.999998 0.499851 Fe\n0.999950 0.500067 0.499930 Re\n0.500040 0.999901 0.999995 Re\n0.165254 0.794217 0.579040 O\n0.669612 0.708275 0.079207 O\n0.834628 0.205751 0.420999 O\n0.330634 0.291868 0.920947 O\n0.191803 0.815289 0.945614 O\n0.693098 0.682323 0.444502 O\n0.808195 0.184796 0.054431 O\n0.306660 0.317543 0.555595 O\n0.623475 0.928807 0.770123 O\n0.126097 0.569759 0.271243 O\n0.376534 0.071196 0.229896 O\n0.873860 0.430216 0.728792 O\n",
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"formula_full": "Mn4 Fe2 Re2 O12",
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"spacegroup": 14
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{
"id": "mp-1183477",
"created_at": "2022-09-04T14:46:11.818858Z",
"structure_string": "Bi1 Pt3\n1.0\n-2.046279 2.046279 4.365829\n2.046279 -2.046279 4.365829\n2.046279 2.046279 -4.365829\nBi Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
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"elements": [
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"updated_at": "2021-11-28T01:37:22.085000Z",
"spacegroup": 139
},
{
"id": "mp-1198647",
"created_at": "2022-09-04T14:46:11.826919Z",
"structure_string": "Sn4 H16 Cl16 O8\n1.0\n9.715567 0.000000 0.000000\n0.000000 7.819173 0.000000\n0.000000 0.000000 11.570530\nSn H Cl O\n4 16 16 8\ndirect\n0.000000 0.925893 0.750000 Sn\n0.500000 0.574107 0.250000 Sn\n0.000000 0.074107 0.250000 Sn\n0.500000 0.425893 0.750000 Sn\n0.978976 0.182952 0.571566 H\n0.521024 0.317048 0.071566 H\n0.478976 0.317048 0.428434 H\n0.021024 0.182952 0.928434 H\n0.021024 0.817048 0.428434 H\n0.478976 0.682952 0.928434 H\n0.521024 0.682952 0.571566 H\n0.978976 0.817048 0.071566 H\n0.830949 0.171963 0.634657 H\n0.669051 0.328037 0.134657 H\n0.330949 0.328037 0.365343 H\n0.169051 0.171963 0.865343 H\n0.169051 0.828037 0.365343 H\n0.330949 0.671963 0.865343 H\n0.669051 0.671963 0.634657 H\n0.830949 0.828037 0.134657 H\n0.085008 0.723641 0.894784 Cl\n0.414992 0.776359 0.394784 Cl\n0.585008 0.776359 0.105216 Cl\n0.914992 0.723641 0.605216 Cl\n0.914992 0.276359 0.105216 Cl\n0.585008 0.223641 0.605216 Cl\n0.414992 0.223641 0.894784 Cl\n0.085008 0.276359 0.394784 Cl\n0.214798 0.967206 0.657588 Cl\n0.285202 0.532794 0.157588 Cl\n0.714798 0.532794 0.342412 Cl\n0.785202 0.967206 0.842412 Cl\n0.785202 0.032794 0.342412 Cl\n0.714798 0.467206 0.842412 Cl\n0.285202 0.467206 0.657588 Cl\n0.214798 0.032794 0.157588 Cl\n0.930284 0.149233 0.642384 O\n0.569716 0.350767 0.142384 O\n0.430284 0.350767 0.357616 O\n0.069716 0.149233 0.857616 O\n0.069716 0.850767 0.357616 O\n0.430284 0.649233 0.857616 O\n0.569716 0.649233 0.642384 O\n0.930284 0.850767 0.142384 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.24093128857091,
"density_atomic": 0.050057649219816,
"volume": 878.9865422322309,
"volume_molar": 12.030410644245864,
"formula_full": "Sn4 H16 Cl16 O8",
"formula_reduced": "SnH4(Cl2O)2",
"formula_anonymous": "AB2C4D4",
"energy": -198.40201603,
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"spacegroup": 60
},
{
"id": "mp-36007",
"created_at": "2022-09-04T14:46:11.828802Z",
"structure_string": "Ba2 Nd4 Se8\n1.0\n-4.616237 4.616237 4.605258\n4.616237 -4.616237 4.605258\n4.616237 4.616237 -4.605258\nBa Nd Se\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.625000 0.998541 0.873541 Nd\n0.001459 0.875000 0.626459 Nd\n0.125000 0.751459 0.126459 Nd\n0.248541 0.375000 0.373541 Nd\n0.353718 0.108008 0.089466 Se\n0.358008 0.103718 0.589466 Se\n0.735747 0.646282 0.754289 Se\n0.891992 0.981458 0.245711 Se\n0.514253 0.768542 0.410534 Se\n0.896282 0.485747 0.254289 Se\n0.231458 0.641992 0.745711 Se\n0.018542 0.264253 0.910534 Se\n",
"nsites": 14,
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"elements": [
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"Nd",
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],
"chemical_system": "Ba-Nd-Se",
"density": 6.274635864930712,
"density_atomic": 0.03566464319011337,
"volume": 392.54563477256244,
"volume_molar": 16.88546476659944,
"formula_full": "Ba2 Nd4 Se8",
"formula_reduced": "Ba(NdSe2)2",
"formula_anonymous": "AB2C4",
"energy": -81.47421125999999,
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"updated_at": "2021-11-28T01:37:27.698000Z",
"spacegroup": 122
},
{
"id": "mp-23827",
"created_at": "2022-09-04T14:46:11.834035Z",
"structure_string": "Sr7 H12 Cl2\n1.0\n4.999154 -8.658788 0.000000\n4.999154 8.658788 0.000000\n0.000000 0.000000 3.953573\nSr H Cl\n7 12 2\ndirect\n0.267681 0.216969 0.500000 Sr\n0.559658 0.638199 0.000000 Sr\n0.361801 0.921459 0.000000 Sr\n0.078541 0.440342 0.000000 Sr\n0.666667 0.333333 0.000000 Sr\n0.949288 0.732319 0.500000 Sr\n0.783031 0.050712 0.500000 Sr\n0.563528 0.117860 0.500000 H\n0.882140 0.445667 0.500000 H\n0.554333 0.436472 0.500000 H\n0.715664 0.772775 0.500000 H\n0.227225 0.942889 0.500000 H\n0.057111 0.284336 0.500000 H\n0.823827 0.214292 0.000000 H\n0.785708 0.609535 0.000000 H\n0.390465 0.176173 0.000000 H\n0.301515 0.393339 0.000000 H\n0.091824 0.698485 0.000000 H\n0.606661 0.908176 0.000000 H\n0.000000 0.000000 0.000000 Cl\n0.333333 0.666667 0.500000 Cl\n",
"nsites": 21,
"nelements": 3,
"elements": [
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"chemical_system": "Cl-H-Sr",
"density": 3.3782972450103994,
"density_atomic": 0.06135442845750479,
"volume": 342.2735820046794,
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"formula_full": "Sr7 H12 Cl2",
"formula_reduced": "Sr7(H6Cl)2",
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"energy": -77.07299133000001,
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"updated_at": "2021-11-28T01:37:29.461000Z",
"spacegroup": 174
},
{
"id": "mp-1093755",
"created_at": "2022-09-04T14:46:11.847803Z",
"structure_string": "Ca1 Cd2 Ag1\n1.0\n-6.076641 6.452671 9.096077\n6.076641 -6.452671 9.096077\n6.076641 6.452671 -9.096077\nCa Cd Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.273937 0.273937 Cd\n0.000000 0.726063 0.726063 Cd\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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"density": 0.43388110010760905,
"density_atomic": 0.002803772487947881,
"volume": 1426.6492795667791,
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"formula_full": "Ca1 Cd2 Ag1",
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"updated_at": "2021-11-28T01:37:29.710000Z",
"spacegroup": 71
},
{
"id": "mp-1518431",
"created_at": "2022-09-04T14:46:11.857921Z",
"structure_string": "Ba1 Ca1 Cr4 O12\n1.0\n5.375110 0.000000 0.000000\n0.000000 5.375110 0.000000\n0.000000 0.000000 7.628866\nBa Ca Cr O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n-0.000000 0.500000 0.746549 Cr\n-0.000000 0.500000 0.253451 Cr\n0.500000 0.000000 0.746549 Cr\n0.500000 0.000000 0.253451 Cr\n0.245397 0.245397 0.739990 O\n0.245397 0.245397 0.260010 O\n0.754603 0.754603 0.260010 O\n0.754603 0.754603 0.739990 O\n0.754603 0.245397 0.739990 O\n0.754603 0.245397 0.260010 O\n0.245397 0.754603 0.260010 O\n0.245397 0.754603 0.739990 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Ba1 Ca1 Cr4 O12",
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{
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"structure_string": "Ba4 O16\n1.0\n9.171077 0.000000 0.000000\n0.000000 4.500459 0.000000\n0.000000 0.848352 8.444838\nBa O\n4 16\ndirect\n0.653652 0.733562 0.661636 Ba\n0.153652 0.266438 0.838364 Ba\n0.346348 0.266438 0.338364 Ba\n0.846348 0.733562 0.161636 Ba\n0.480582 0.244209 0.636379 O\n0.980582 0.755791 0.863621 O\n0.519418 0.755791 0.363621 O\n0.019418 0.244209 0.136379 O\n0.273943 0.797526 0.670224 O\n0.773943 0.202474 0.829776 O\n0.726057 0.202474 0.329776 O\n0.226057 0.797526 0.170224 O\n0.223475 0.680978 0.543499 O\n0.723475 0.319022 0.956501 O\n0.776525 0.319022 0.456501 O\n0.276525 0.680978 0.043499 O\n0.943904 0.655525 0.721021 O\n0.443904 0.344475 0.778979 O\n0.056096 0.344475 0.278979 O\n0.556096 0.655525 0.221021 O\n",
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{
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"structure_string": "Au4 C8 N12\n1.0\n8.843720 -1.357051 1.181287\n10.144224 7.495162 0.000000\n-1.101301 1.490542 6.488174\nAu C N\n4 8 12\ndirect\n0.000000 0.134066 0.750000 Au\n0.000000 0.865934 0.250000 Au\n0.000000 0.382613 0.750000 Au\n0.000000 0.617387 0.250000 Au\n0.240163 0.678284 0.638764 C\n0.759837 0.918446 0.861236 C\n0.759837 0.321716 0.361235 C\n0.240163 0.081554 0.138765 C\n0.239623 0.564266 0.903097 C\n0.760377 0.803890 0.596903 C\n0.760377 0.435734 0.096903 C\n0.239623 0.196110 0.403097 C\n0.172352 0.769529 0.510112 N\n0.827648 0.941881 0.989888 N\n0.827648 0.230470 0.489888 N\n0.172352 0.058119 0.010112 N\n0.330399 0.575649 0.778706 N\n0.669601 0.906048 0.721294 N\n0.669601 0.424351 0.221294 N\n0.330399 0.093952 0.278706 N\n0.170814 0.541816 0.019723 N\n0.829186 0.712630 0.480277 N\n0.829186 0.458184 0.980277 N\n0.170814 0.287370 0.519723 N\n",
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{
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"created_at": "2022-09-04T14:46:11.774746Z",
"structure_string": "Li2 Hf1 N2\n1.0\n1.630086 -2.823392 0.000000\n1.630086 2.823392 0.000000\n0.000000 0.000000 5.477711\nLi Hf N\n2 1 2\ndirect\n0.666667 0.333333 0.381809 Li\n0.333333 0.666667 0.618191 Li\n0.000000 0.000000 0.000000 Hf\n0.666667 0.333333 0.780028 N\n0.333333 0.666667 0.219972 N\n",
"nsites": 5,
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{
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"elements": [
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"formula_full": "Cs10 Ce2 Ni4 N24 O48",
"formula_reduced": "Cs5CeNi2(NO2)12",
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"updated_at": "2021-11-28T01:37:29.118000Z",
"spacegroup": 201
},
{
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}