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{
"id": "mp-1210945",
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"structure_string": "Mg2 U2 Mo8 O32\n1.0\n6.627419 0.000000 0.000000\n0.000000 7.980773 0.000000\n0.000000 7.911092 11.607090\nMg U Mo O\n2 2 8 32\ndirect\n0.702304 0.500000 0.250000 Mg\n0.297696 0.500000 0.750000 Mg\n0.295287 0.000000 0.750000 U\n0.704713 0.000000 0.250000 U\n0.828643 0.803047 0.910887 Mo\n0.171357 0.196953 0.089113 Mo\n0.828643 0.196953 0.589113 Mo\n0.171357 0.803047 0.410887 Mo\n0.821974 0.312537 0.901450 Mo\n0.178026 0.687463 0.098550 Mo\n0.821974 0.687463 0.598550 Mo\n0.178026 0.312537 0.401450 Mo\n0.846727 0.813212 0.434066 O\n0.153273 0.186788 0.565934 O\n0.847979 0.913037 0.595894 O\n0.152021 0.086963 0.404106 O\n0.843248 0.589543 0.903616 O\n0.156752 0.410457 0.096384 O\n0.942682 0.500000 0.750000 O\n0.057318 0.500000 0.250000 O\n0.297681 0.769125 0.748382 O\n0.702319 0.230875 0.251618 O\n0.433306 0.369190 0.367946 O\n0.566694 0.630810 0.632054 O\n0.153273 0.813212 0.934066 O\n0.846727 0.186788 0.065934 O\n0.297681 0.230875 0.751618 O\n0.702319 0.769125 0.248382 O\n0.842394 0.682899 0.067600 O\n0.157606 0.317101 0.932400 O\n0.569982 0.875438 0.872328 O\n0.430018 0.124562 0.127672 O\n0.566694 0.369190 0.867946 O\n0.433306 0.630810 0.132054 O\n0.156752 0.589543 0.403616 O\n0.843248 0.410457 0.596384 O\n0.941516 0.000000 0.750000 O\n0.058484 0.000000 0.250000 O\n0.569982 0.124562 0.627672 O\n0.430018 0.875438 0.372328 O\n0.847979 0.086963 0.904106 O\n0.152021 0.913037 0.095894 O\n0.842394 0.317101 0.432400 O\n0.157606 0.682899 0.567600 O\n",
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{
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"created_at": "2022-09-04T14:41:49.714569Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.610217 -2.788977 0.000000\n1.610217 2.788977 0.000000\n0.000000 0.000000 36.366753\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.469668 Mo\n0.333333 0.666667 0.281797 Mo\n0.000000 0.000000 0.093921 W\n0.333333 0.666667 0.657558 W\n0.333333 0.666667 0.422611 Se\n0.333333 0.666667 0.516690 Se\n0.000000 0.000000 0.324561 S\n0.000000 0.000000 0.700506 S\n0.333333 0.666667 0.050951 S\n0.333333 0.666667 0.136883 S\n0.000000 0.000000 0.239002 S\n0.000000 0.000000 0.614600 S\n",
"nsites": 12,
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"density_atomic": 0.03673815848435338,
"volume": 326.6358602353667,
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"formula_full": "Mo2 W2 Se2 S6",
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"formula_anonymous": "ABCD3",
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"updated_at": "2021-11-28T01:35:30.553000Z",
"spacegroup": 156
},
{
"id": "mp-1210529",
"created_at": "2022-09-04T14:41:46.701854Z",
"structure_string": "Na6 Er2 Br12\n1.0\n7.716724 0.000000 0.000000\n0.000000 7.400038 0.000000\n0.000000 7.379236 10.846018\nNa Er Br\n6 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.440843 0.242887 0.743632 Na\n0.559157 0.757113 0.256368 Na\n0.940843 0.757113 0.756368 Na\n0.059157 0.242887 0.243632 Na\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.696714 0.905855 0.922652 Br\n0.303286 0.094145 0.077348 Br\n0.196714 0.094145 0.577348 Br\n0.803286 0.905855 0.422652 Br\n0.062366 0.370184 0.760908 Br\n0.937634 0.629816 0.239092 Br\n0.562366 0.629816 0.739092 Br\n0.437634 0.370184 0.260908 Br\n0.178995 0.751038 0.937271 Br\n0.821005 0.248962 0.062729 Br\n0.678995 0.248962 0.562729 Br\n0.321005 0.751038 0.437271 Br\n",
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"spacegroup": 14
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{
"id": "mp-1201601",
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"structure_string": "Rb8 V8 P8 H8 O48\n1.0\n6.866728 0.000000 0.000000\n0.000000 9.499696 0.000000\n0.000000 0.000000 17.924437\nRb V P H O\n8 8 8 8 48\ndirect\n0.727203 0.190672 0.397549 Rb\n0.227203 0.309328 0.602451 Rb\n0.272797 0.690672 0.102451 Rb\n0.772797 0.809328 0.897549 Rb\n0.272797 0.809328 0.602451 Rb\n0.772797 0.690672 0.397549 Rb\n0.727203 0.309328 0.897549 Rb\n0.227203 0.190672 0.102451 Rb\n0.475465 0.452026 0.256403 V\n0.975465 0.047974 0.743597 V\n0.524535 0.952026 0.243597 V\n0.024535 0.547974 0.756403 V\n0.524535 0.547974 0.743597 V\n0.024535 0.952026 0.256403 V\n0.475465 0.047974 0.756403 V\n0.975465 0.452026 0.243597 V\n0.204811 0.387972 0.400129 P\n0.704811 0.112028 0.599871 P\n0.795189 0.887972 0.099871 P\n0.295189 0.612028 0.900129 P\n0.795189 0.612028 0.599871 P\n0.295189 0.887972 0.400129 P\n0.204811 0.112028 0.900129 P\n0.704811 0.387972 0.099871 P\n0.281352 0.600288 0.448591 H\n0.781352 0.899712 0.551409 H\n0.718648 0.100288 0.051409 H\n0.218648 0.399712 0.948591 H\n0.718648 0.399712 0.551409 H\n0.218648 0.100288 0.448591 H\n0.281352 0.899712 0.948591 H\n0.781352 0.600288 0.051409 H\n0.150820 0.252258 0.438928 O\n0.650820 0.247742 0.561072 O\n0.849180 0.752258 0.061072 O\n0.349180 0.747742 0.938928 O\n0.849180 0.747742 0.561072 O\n0.349180 0.752258 0.438928 O\n0.150820 0.247742 0.938928 O\n0.650820 0.252258 0.061072 O\n0.395181 0.375220 0.352723 O\n0.895181 0.124780 0.647277 O\n0.604819 0.875220 0.147277 O\n0.104819 0.624780 0.852723 O\n0.604819 0.624780 0.647277 O\n0.104819 0.875220 0.352723 O\n0.395181 0.124780 0.852723 O\n0.895181 0.375220 0.147277 O\n0.242260 0.499932 0.464110 O\n0.742260 0.000068 0.535890 O\n0.757740 0.999932 0.035890 O\n0.257740 0.500068 0.964110 O\n0.757740 0.500068 0.535890 O\n0.257740 0.999932 0.464110 O\n0.242260 0.000068 0.964110 O\n0.742260 0.499932 0.035890 O\n0.035817 0.445837 0.350751 O\n0.535817 0.054163 0.649249 O\n0.964183 0.945837 0.149249 O\n0.464183 0.554163 0.850751 O\n0.964183 0.554163 0.649249 O\n0.464183 0.945837 0.350751 O\n0.035817 0.054163 0.850751 O\n0.535817 0.445837 0.149249 O\n0.721396 0.400776 0.276077 O\n0.221396 0.099224 0.723923 O\n0.278604 0.900776 0.223923 O\n0.778604 0.599224 0.776077 O\n0.278604 0.599224 0.723923 O\n0.778604 0.900776 0.276077 O\n0.721396 0.099224 0.776077 O\n0.221396 0.400776 0.223923 O\n0.466614 0.621299 0.270436 O\n0.966614 0.878701 0.729564 O\n0.533386 0.121299 0.229564 O\n0.033386 0.378701 0.770436 O\n0.533386 0.378701 0.729564 O\n0.033386 0.121299 0.270436 O\n0.466614 0.878701 0.770436 O\n0.966614 0.621299 0.229564 O\n",
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],
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"density": 3.0038259566411427,
"density_atomic": 0.0684202900699707,
"volume": 1169.2438006063287,
"volume_molar": 8.801688437510856,
"formula_full": "Rb8 V8 P8 H8 O48",
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"formula_anonymous": "ABCDE6",
"energy": -579.1014024,
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"updated_at": "2021-11-28T01:35:21.006000Z",
"spacegroup": 61
},
{
"id": "mp-1044891",
"created_at": "2022-09-04T14:41:55.301517Z",
"structure_string": "Mg4 Mn4 Ge8 O24\n1.0\n9.268416 0.000000 0.000000\n0.000000 5.504448 0.000000\n0.000000 2.437688 9.659135\nMg Mn Ge O\n4 4 8 24\ndirect\n0.486750 0.555772 0.245101 Mg\n0.986750 0.944228 0.754899 Mg\n0.513250 0.444228 0.754899 Mg\n0.013250 0.055772 0.245101 Mg\n0.652913 0.046247 0.243588 Mn\n0.152913 0.453753 0.756412 Mn\n0.347087 0.953753 0.756412 Mn\n0.847087 0.546247 0.243588 Mn\n0.337158 0.179610 0.056751 Ge\n0.837158 0.320390 0.943249 Ge\n0.662842 0.820390 0.943249 Ge\n0.162842 0.679610 0.056751 Ge\n0.342762 0.754986 0.458337 Ge\n0.842762 0.745014 0.541663 Ge\n0.657238 0.245014 0.541663 Ge\n0.157238 0.254986 0.458337 Ge\n0.284017 0.497505 0.386829 O\n0.784017 0.002495 0.613171 O\n0.715983 0.502495 0.613171 O\n0.215983 0.997505 0.386829 O\n0.322219 0.835739 0.107277 O\n0.822219 0.664261 0.892723 O\n0.677781 0.164261 0.892723 O\n0.177781 0.335739 0.107277 O\n0.992393 0.298018 0.372805 O\n0.492393 0.201982 0.627195 O\n0.007607 0.701982 0.627195 O\n0.507607 0.798018 0.372805 O\n0.022020 0.781165 0.142524 O\n0.522020 0.718835 0.857476 O\n0.977980 0.218835 0.857476 O\n0.477980 0.281165 0.142524 O\n0.343781 0.249173 0.874246 O\n0.843781 0.250827 0.125754 O\n0.656219 0.750827 0.125754 O\n0.156219 0.749173 0.874246 O\n0.345112 0.670424 0.639402 O\n0.845112 0.829576 0.360598 O\n0.654888 0.329576 0.360598 O\n0.154888 0.170424 0.639402 O\n",
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"formula_full": "Mg4 Mn4 Ge8 O24",
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{
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"structure_string": "Mg1 Te3 Cl6 O6\n1.0\n9.296981 0.000000 0.000000\n1.836217 9.926152 0.000000\n1.455204 0.956480 10.768311\nMg Te Cl O\n1 3 6 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.966245 0.224377 0.577179 Cl\n0.033755 0.775623 0.422821 Cl\n0.703483 0.503356 0.830860 Cl\n0.296517 0.496644 0.169140 Cl\n0.289466 0.095559 0.865092 Cl\n0.710534 0.904441 0.134908 Cl\n0.166259 0.000261 0.864622 O\n0.833741 0.999739 0.135378 O\n0.859721 0.148152 0.885035 O\n0.140279 0.851848 0.114965 O\n0.919518 0.215123 0.953661 O\n0.080482 0.784877 0.046339 O\n",
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{
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"structure_string": "Pm4 Mg2 S8\n1.0\n0.000000 5.718657 5.718657\n5.718657 0.000000 5.718657\n5.718657 5.718657 0.000000\nPm Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Pm\n0.625000 0.625000 0.125000 Pm\n0.125000 0.625000 0.625000 Pm\n0.625000 0.625000 0.625000 Pm\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.377746 0.377746 0.377746 S\n0.866762 0.377746 0.377746 S\n0.377746 0.866762 0.377746 S\n0.377746 0.377746 0.866762 S\n0.872254 0.872254 0.383238 S\n0.872254 0.383238 0.872254 S\n0.383238 0.872254 0.872254 S\n0.872254 0.872254 0.872254 S\n",
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{
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"structure_string": "Ti3 Bi2 P6 O24\n1.0\n7.715527 -4.379426 0.000000\n7.715527 4.379426 0.000000\n5.229712 0.000000 7.166509\nTi Bi P O\n3 2 6 24\ndirect\n0.350414 0.350414 0.350414 Ti\n0.140573 0.140573 0.140573 Ti\n0.659295 0.659295 0.659295 Ti\n0.977005 0.977005 0.977005 Bi\n0.502675 0.502675 0.502675 Bi\n0.062078 0.454171 0.751202 P\n0.454171 0.751202 0.062078 P\n0.751202 0.062078 0.454171 P\n0.266738 0.956434 0.520405 P\n0.520405 0.266738 0.956434 P\n0.956434 0.520405 0.266738 P\n0.515092 0.703198 0.883243 O\n0.703198 0.883243 0.515092 O\n0.883243 0.515092 0.703198 O\n0.046515 0.273531 0.928222 O\n0.242097 0.382115 0.593963 O\n0.082489 0.600894 0.767150 O\n0.273531 0.928222 0.046515 O\n0.382115 0.593963 0.242097 O\n0.593963 0.242097 0.382115 O\n0.216096 0.987123 0.362130 O\n0.102595 0.952848 0.703276 O\n0.362130 0.216096 0.987123 O\n0.600894 0.767150 0.082489 O\n0.928222 0.046515 0.273531 O\n0.767150 0.082489 0.600894 O\n0.434329 0.767671 0.547760 O\n0.547760 0.434329 0.767671 O\n0.703276 0.102595 0.952848 O\n0.987123 0.362130 0.216096 O\n0.767671 0.547760 0.434329 O\n0.952848 0.703276 0.102595 O\n0.106964 0.463376 0.341452 O\n0.341452 0.106964 0.463376 O\n0.463376 0.341452 0.106964 O\n",
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"formula_full": "Ti3 Bi2 P6 O24",
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