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{
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{
"id": "mp-1019378",
"created_at": "2022-09-04T14:42:41.976155Z",
"structure_string": "Al3 Ga1 N4\n1.0\n4.431571 0.000000 0.000000\n0.000000 4.431571 0.000000\n0.000000 0.000000 4.431571\nAl Ga N\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n0.744051 0.744051 0.255949 N\n0.744051 0.255949 0.744051 N\n0.255949 0.744051 0.744051 N\n0.255949 0.255949 0.255949 N\n",
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"formula_full": "Al3 Ga1 N4",
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{
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"created_at": "2022-09-04T14:42:24.856395Z",
"structure_string": "Sr2 Ni4 P4 H8 O20\n1.0\n-0.000124 6.099939 -0.000069\n-9.019345 0.000184 -0.009211\n1.451422 3.049862 6.780238\nSr Ni P H O\n2 4 4 8 20\ndirect\n0.499986 0.500059 0.000002 Sr\n0.999993 0.999960 0.999964 Sr\n0.000069 0.000130 0.500036 Ni\n0.500143 0.999935 0.499969 Ni\n0.500030 0.500068 0.500085 Ni\n0.000414 0.499727 0.499696 Ni\n0.888820 0.698604 0.222329 P\n0.388872 0.198582 0.222257 P\n0.611143 0.801400 0.777687 P\n0.111092 0.301416 0.777755 P\n0.897101 0.357613 0.205718 H\n0.397128 0.857595 0.205700 H\n0.602808 0.142379 0.794252 H\n0.102778 0.642386 0.794277 H\n0.817228 0.258715 0.365472 H\n0.317213 0.758755 0.365501 H\n0.682648 0.241294 0.634591 H\n0.182670 0.741237 0.634549 H\n0.998346 0.706796 0.003149 O\n0.498361 0.206806 0.003113 O\n0.501560 0.793232 0.996883 O\n0.001545 0.293221 0.996921 O\n0.831187 0.870358 0.337781 O\n0.331196 0.370303 0.337769 O\n0.668933 0.629648 0.662232 O\n0.168932 0.129699 0.662240 O\n0.820078 0.366198 0.359871 O\n0.320119 0.866232 0.359866 O\n0.679920 0.133800 0.640120 O\n0.179879 0.633751 0.640128 O\n0.074351 0.616775 0.273089 O\n0.574354 0.116811 0.273078 O\n0.652580 0.616734 0.273143 O\n0.152609 0.116781 0.273096 O\n0.847340 0.883310 0.726929 O\n0.347318 0.383257 0.726972 O\n0.425632 0.883243 0.726888 O\n0.925629 0.383199 0.726893 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 3.8378112544336194,
"density_atomic": 0.10188984794421947,
"volume": 372.95177848143857,
"volume_molar": 5.910442386072533,
"formula_full": "Sr2 Ni4 P4 H8 O20",
"formula_reduced": "SrNi2P2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -255.12114053,
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"updated_at": "2021-11-28T01:35:46.188000Z",
"spacegroup": 12
},
{
"id": "mp-752968",
"created_at": "2022-09-04T14:42:42.420571Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n0.000500 5.229586 0.000437\n-2.264005 0.000342 7.600897\n8.472335 0.000802 0.297241\nLi Ni P O\n4 4 4 16\ndirect\n0.339340 0.873950 0.208617 Li\n0.660594 0.873906 0.708747 Li\n0.823324 0.355858 0.383118 Li\n0.176826 0.355923 0.883191 Li\n0.167512 0.953569 0.552231 Ni\n0.322983 0.489631 0.266842 Ni\n0.832332 0.953724 0.052298 Ni\n0.677278 0.489316 0.766634 Ni\n0.677622 0.253442 0.011629 P\n0.322362 0.253288 0.511571 P\n0.822165 0.741148 0.335274 P\n0.177782 0.741033 0.835231 P\n0.192894 0.876975 0.003381 O\n0.806810 0.877049 0.503422 O\n0.400991 0.320645 0.058120 O\n0.598970 0.320470 0.557971 O\n0.706962 0.815187 0.198410 O\n0.293065 0.815132 0.698408 O\n0.117960 0.708068 0.305420 O\n0.882068 0.707840 0.805287 O\n0.817805 0.216529 0.161834 O\n0.182121 0.216467 0.661847 O\n0.677165 0.573117 0.341020 O\n0.323048 0.573104 0.841038 O\n0.180872 0.389665 0.440006 O\n0.819190 0.389846 0.940089 O\n0.319917 0.071265 0.387970 O\n0.680044 0.071449 0.887995 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Li-Ni-O-P",
"density": 3.1348740285668146,
"density_atomic": 0.08228258255139798,
"volume": 340.2907289949212,
"volume_molar": 7.318852390465818,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.78555198,
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"energy_uncorrected": -174.62955198,
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"updated_at": "2021-11-28T01:35:48.135000Z",
"spacegroup": 7
},
{
"id": "mp-570778",
"created_at": "2022-09-04T14:42:41.956377Z",
"structure_string": "Cl16\n1.0\n11.765809 0.000000 0.000000\n0.000000 11.765809 0.000000\n0.000000 0.000000 8.203525\nCl\n16\ndirect\n0.344483 0.606098 0.639232 Cl\n0.844483 0.893902 0.360768 Cl\n0.106098 0.844483 0.639232 Cl\n0.893902 0.155517 0.639232 Cl\n0.844483 0.106098 0.860768 Cl\n0.344483 0.393902 0.139232 Cl\n0.155517 0.893902 0.860768 Cl\n0.655517 0.606098 0.139232 Cl\n0.893902 0.844483 0.139232 Cl\n0.655517 0.393902 0.639232 Cl\n0.393902 0.655517 0.860768 Cl\n0.393902 0.344483 0.360768 Cl\n0.606098 0.655517 0.360768 Cl\n0.606098 0.344483 0.860768 Cl\n0.155517 0.106098 0.360768 Cl\n0.106098 0.155517 0.139232 Cl\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Cl",
"density": 0.829426633679966,
"density_atomic": 0.014088861139649257,
"volume": 1135.6489244522656,
"volume_molar": 42.743985481213436,
"formula_full": "Cl16",
"formula_reduced": "Cl",
"formula_anonymous": "A",
"energy": -29.01693064,
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"updated_at": "2021-11-28T01:35:51.876000Z",
"spacegroup": 138
},
{
"id": "mp-4535",
"created_at": "2022-09-04T14:42:25.339545Z",
"structure_string": "Pr4 Ga4 O12\n1.0\n5.508641 0.000000 0.000000\n0.000000 5.609537 0.000000\n0.000000 0.000000 7.837221\nPr Ga O\n4 4 12\ndirect\n0.011589 0.953654 0.750000 Pr\n0.511589 0.546346 0.250000 Pr\n0.488411 0.453654 0.750000 Pr\n0.988411 0.046346 0.250000 Pr\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.711956 0.289446 0.455629 O\n0.211956 0.210554 0.544371 O\n0.788044 0.789446 0.044371 O\n0.288044 0.710554 0.955629 O\n0.288044 0.710554 0.544371 O\n0.788044 0.789446 0.455629 O\n0.211956 0.210554 0.955629 O\n0.711956 0.289446 0.044371 O\n0.082431 0.480477 0.250000 O\n0.582431 0.019523 0.750000 O\n0.417569 0.980477 0.250000 O\n0.917569 0.519523 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ga-O-Pr",
"density": 7.093367763086663,
"density_atomic": 0.08258409521311405,
"volume": 242.1773823202712,
"volume_molar": 7.292131426105042,
"formula_full": "Pr4 Ga4 O12",
"formula_reduced": "PrGaO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:46.060000Z",
"spacegroup": 62
},
{
"id": "mp-753537",
"created_at": "2022-09-04T14:42:43.396467Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n0.000210 4.917499 0.000057\n-4.822904 -2.458957 -0.187964\n-0.278038 0.000062 6.473669\nLi Mn P O\n2 2 2 8\ndirect\n0.333359 0.649748 0.749254 Li\n0.683617 0.350269 0.250739 Li\n0.989562 0.000023 0.999985 Mn\n0.989167 0.999997 0.499996 Mn\n0.317555 0.626642 0.249015 P\n0.690933 0.373374 0.750989 P\n0.899255 0.701395 0.749606 O\n0.197859 0.298621 0.250405 O\n0.056359 0.717986 0.248994 O\n0.338385 0.282028 0.751007 O\n0.505808 0.734141 0.447068 O\n0.505409 0.732363 0.050172 O\n0.772897 0.267538 0.949836 O\n0.771665 0.265874 0.552934 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.387229041130033,
"density_atomic": 0.0910348868611217,
"volume": 153.78719612578533,
"volume_molar": 6.6152010153943275,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -108.31694378,
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"spacegroup": 40
},
{
"id": "mp-1208677",
"created_at": "2022-09-04T14:42:42.286714Z",
"structure_string": "Zn8 H64 C16 N72 O28\n1.0\n0.000000 0.000000 7.575433\n10.162702 0.000000 0.000000\n0.000000 23.756689 0.000000\nZn H C N O\n8 64 16 72 28\ndirect\n0.016801 0.635820 0.063672 Zn\n0.016801 0.364180 0.936328 Zn\n0.983199 0.864180 0.563672 Zn\n0.983199 0.135820 0.436328 Zn\n0.524528 0.004013 0.164436 Zn\n0.524528 0.995987 0.835564 Zn\n0.475472 0.495987 0.664436 Zn\n0.475472 0.504013 0.335564 Zn\n0.330452 0.069291 0.427040 H\n0.330452 0.930709 0.572960 H\n0.669548 0.430709 0.927040 H\n0.669548 0.569291 0.072960 H\n0.354495 0.675734 0.108939 H\n0.354495 0.324266 0.891061 H\n0.645505 0.824266 0.608939 H\n0.645505 0.175734 0.391061 H\n0.328149 0.151944 0.484133 H\n0.328149 0.848056 0.515867 H\n0.671851 0.348056 0.984133 H\n0.671851 0.651944 0.015867 H\n0.041295 0.405388 0.451035 H\n0.041295 0.594612 0.548965 H\n0.958705 0.094612 0.951035 H\n0.958705 0.905388 0.048965 H\n0.132126 0.509873 0.296343 H\n0.132126 0.490127 0.703657 H\n0.867874 0.990127 0.796343 H\n0.867874 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}