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{
"id": "mp-1078419",
"created_at": "2022-09-04T14:39:09.553540Z",
"structure_string": "Na3 P1 Se4\n1.0\n-3.689800 3.689800 3.689800\n3.689800 -3.689800 3.689800\n3.689800 3.689800 -3.689800\nNa P Se\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 P\n0.351780 0.000000 0.000000 Se\n0.000000 0.351780 0.000000 Se\n0.000000 0.000000 0.351780 Se\n0.648220 0.648220 0.648220 Se\n",
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{
"id": "mp-1043764",
"created_at": "2022-09-04T14:39:06.259198Z",
"structure_string": "Ti2 Bi2 P6 O24\n1.0\n9.000601 -0.033015 -0.023023\n4.724995 7.660700 -0.023023\n4.724995 2.625808 7.196666\nTi Bi P O\n2 2 6 24\ndirect\n0.139399 0.139399 0.139399 Ti\n0.639399 0.639399 0.639399 Ti\n0.354370 0.354370 0.354370 Bi\n0.854370 0.854370 0.854370 Bi\n0.033268 0.455417 0.754164 P\n0.455417 0.754164 0.033268 P\n0.754164 0.033268 0.455417 P\n0.254164 0.955417 0.533268 P\n0.533268 0.254164 0.955417 P\n0.955417 0.533268 0.254164 P\n0.118297 0.528544 0.276662 O\n0.276662 0.118297 0.528544 O\n0.057343 0.283140 0.929178 O\n0.528544 0.276662 0.118297 O\n0.028544 0.618297 0.776662 O\n0.220311 0.429398 0.590795 O\n0.283140 0.929178 0.057343 O\n0.429398 0.590795 0.220311 O\n0.217161 0.998883 0.365416 O\n0.590795 0.220311 0.429398 O\n0.090795 0.929398 0.720311 O\n0.365416 0.217161 0.998883 O\n0.618297 0.776662 0.028544 O\n0.929178 0.057343 0.283140 O\n0.429178 0.783140 0.557343 O\n0.776662 0.028544 0.618297 O\n0.557343 0.429178 0.783140 O\n0.720311 0.090795 0.929398 O\n0.783140 0.557343 0.429178 O\n0.998883 0.365416 0.217161 O\n0.498883 0.717161 0.865416 O\n0.929398 0.720311 0.090795 O\n0.717161 0.865416 0.498883 O\n0.865416 0.498883 0.717161 O\n",
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"elements": [
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],
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"density": 3.609765156940093,
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"volume": 498.4347031843206,
"volume_molar": 8.828364536014115,
"formula_full": "Ti2 Bi2 P6 O24",
"formula_reduced": "TiBi(PO4)3",
"formula_anonymous": "ABC3D12",
"energy": -260.51060588,
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"spacegroup": 161
},
{
"id": "mp-850794",
"created_at": "2022-09-04T14:39:08.765408Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.269477 0.000000 0.000000\n-0.091459 8.300713 0.000000\n-2.498590 -2.319213 8.604866\nLi Mn B O\n4 6 6 18\ndirect\n0.985445 0.369390 0.292369 Li\n0.335645 0.951286 0.357326 Li\n0.659319 0.043313 0.641767 Li\n0.307631 0.700397 0.955972 Li\n0.780893 0.029857 0.205761 Mn\n0.864898 0.629279 0.114287 Mn\n0.554092 0.305197 0.451367 Mn\n0.457638 0.690204 0.555927 Mn\n0.129951 0.357547 0.889223 Mn\n0.199782 0.967977 0.780384 Mn\n0.223467 0.133757 0.103711 B\n0.436494 0.526029 0.229364 B\n0.109183 0.179035 0.553366 B\n0.896502 0.824214 0.443973 B\n0.570333 0.489222 0.783679 B\n0.771780 0.851802 0.889586 B\n0.981450 0.176347 0.117406 O\n0.684951 0.810313 0.007799 O\n0.258014 0.576566 0.111009 O\n0.410013 0.090085 0.224164 O\n0.696159 0.506398 0.231312 O\n0.344138 0.488719 0.347271 O\n0.927697 0.227970 0.435234 O\n0.970089 0.831402 0.309081 O\n0.361540 0.148480 0.546411 O\n0.644627 0.846680 0.453808 O\n0.021927 0.147200 0.676282 O\n0.101768 0.806544 0.570443 O\n0.636395 0.506630 0.652612 O\n0.320782 0.503384 0.796300 O\n0.585904 0.900566 0.772616 O\n0.779520 0.464445 0.907243 O\n0.297291 0.148708 0.970334 O\n0.031520 0.839887 0.890811 O\n",
"nsites": 34,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1335149403043365,
"density_atomic": 0.09033413575134537,
"volume": 376.3804205044783,
"volume_molar": 6.666517269370466,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.20406539,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:28.326000Z",
"spacegroup": 1
},
{
"id": "mp-1201370",
"created_at": "2022-09-04T14:39:08.794403Z",
"structure_string": "Ni8 P8 O32\n1.0\n7.344024 0.000000 0.000000\n0.000000 9.008804 0.000000\n0.000000 0.000000 9.872689\nNi P O\n8 8 32\ndirect\n0.840936 0.594133 0.592085 Ni\n0.159064 0.405867 0.092085 Ni\n0.840936 0.905867 0.092085 Ni\n0.159064 0.094133 0.592085 Ni\n0.152850 0.404853 0.425501 Ni\n0.847150 0.595147 0.925501 Ni\n0.152850 0.095147 0.925501 Ni\n0.847150 0.904853 0.425501 Ni\n0.258189 0.748824 0.511370 P\n0.741811 0.251176 0.011370 P\n0.258189 0.751176 0.011370 P\n0.741811 0.248824 0.511370 P\n0.837498 0.586634 0.257204 P\n0.162502 0.413366 0.757204 P\n0.837498 0.913366 0.757204 P\n0.162502 0.086634 0.257204 P\n0.614676 0.531132 0.694361 O\n0.385324 0.468868 0.194361 O\n0.614676 0.968868 0.194361 O\n0.385324 0.031132 0.694361 O\n0.383248 0.467931 0.329368 O\n0.616752 0.532069 0.829368 O\n0.383248 0.032069 0.829368 O\n0.616752 0.967931 0.329368 O\n0.140685 0.611547 0.516984 O\n0.859315 0.388453 0.016984 O\n0.140685 0.888453 0.016984 O\n0.859315 0.111547 0.516984 O\n0.456814 0.747004 0.518307 O\n0.543186 0.252996 0.018307 O\n0.456814 0.752996 0.018307 O\n0.543186 0.247004 0.518307 O\n0.853390 0.389022 0.498515 O\n0.146610 0.610978 0.998515 O\n0.853390 0.110978 0.998515 O\n0.146610 0.889022 0.498515 O\n0.819956 0.684197 0.385922 O\n0.180044 0.315803 0.885922 O\n0.819956 0.815803 0.885922 O\n0.180044 0.184197 0.385922 O\n0.823975 0.815686 0.627976 O\n0.176025 0.184314 0.127976 O\n0.823975 0.684314 0.127976 O\n0.176025 0.315686 0.627976 O\n0.982831 0.509445 0.757807 O\n0.017169 0.490555 0.257807 O\n0.982831 0.990555 0.257807 O\n0.017169 0.009445 0.757807 O\n",
"nsites": 48,
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"elements": [
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"P",
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],
"chemical_system": "Ni-O-P",
"density": 3.125191898819888,
"density_atomic": 0.07348599097771923,
"volume": 653.1857209975366,
"volume_molar": 8.194950738060943,
"formula_full": "Ni8 P8 O32",
"formula_reduced": "NiPO4",
"formula_anonymous": "ABC4",
"energy": -308.32775875000004,
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{
"id": "mp-758147",
"created_at": "2022-09-04T14:39:08.177832Z",
"structure_string": "Li4 Cu4 P12 O36\n1.0\n7.978694 0.000000 0.000000\n0.000000 8.790893 0.000000\n0.000000 0.000000 12.391293\nLi Cu P O\n4 4 12 36\ndirect\n0.004215 0.363832 0.994709 Li\n0.495785 0.636168 0.494709 Li\n0.504215 0.136168 0.005291 Li\n0.995785 0.863832 0.505291 Li\n0.163266 0.207680 0.624472 Cu\n0.336734 0.792320 0.124472 Cu\n0.663266 0.292320 0.375528 Cu\n0.836734 0.707680 0.875528 Cu\n0.192457 0.002642 0.322342 P\n0.170659 0.491105 0.189515 P\n0.226602 0.681732 0.886525 P\n0.273398 0.318268 0.386525 P\n0.329341 0.508895 0.689515 P\n0.307543 0.997358 0.822342 P\n0.692457 0.497358 0.677658 P\n0.670659 0.008895 0.810485 P\n0.726602 0.818268 0.113475 P\n0.773398 0.181732 0.613475 P\n0.829341 0.991105 0.310485 P\n0.807543 0.502642 0.177658 P\n0.991972 0.578211 0.189049 O\n0.060909 0.599226 0.893826 O\n0.152953 0.399607 0.301583 O\n0.200124 0.386433 0.708907 O\n0.192951 0.845398 0.832139 O\n0.235594 0.938206 0.213265 O\n0.200998 0.908060 0.422476 O\n0.184321 0.384232 0.096239 O\n0.165577 0.300131 0.485423 O\n0.334423 0.699869 0.985423 O\n0.315679 0.615768 0.596239 O\n0.299002 0.091940 0.922476 O\n0.264406 0.061794 0.713265 O\n0.307049 0.154602 0.332139 O\n0.299876 0.613567 0.208907 O\n0.347047 0.600393 0.801583 O\n0.439091 0.400774 0.393826 O\n0.508028 0.421789 0.689049 O\n0.491972 0.921789 0.810951 O\n0.560909 0.900774 0.106174 O\n0.652953 0.100393 0.698417 O\n0.700124 0.113567 0.291093 O\n0.692951 0.654602 0.167861 O\n0.735594 0.561794 0.786735 O\n0.700998 0.591940 0.577524 O\n0.684321 0.115768 0.903761 O\n0.665577 0.199869 0.514577 O\n0.834423 0.800131 0.014577 O\n0.815679 0.884232 0.403761 O\n0.799002 0.408060 0.077524 O\n0.764406 0.438206 0.286735 O\n0.807049 0.345398 0.667861 O\n0.799876 0.886433 0.791093 O\n0.847047 0.899607 0.198417 O\n0.939091 0.099226 0.606174 O\n0.008028 0.078211 0.310951 O\n",
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"formula_full": "Li4 Cu4 P12 O36",
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"spacegroup": 19
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{
"id": "mp-1221989",
"created_at": "2022-09-04T14:39:08.409806Z",
"structure_string": "Na4 Cd7 N30 O36\n1.0\n6.984072 -9.935379 0.000000\n6.984072 9.935379 0.000000\n-7.149768 0.000000 9.816814\nNa Cd N O\n4 7 30 36\ndirect\n0.001617 0.001617 0.506176 Na\n0.001617 0.506176 0.001617 Na\n0.506176 0.001617 0.001617 Na\n0.522033 0.522033 0.522033 Na\n0.969845 0.969845 0.753650 Cd\n0.969845 0.753650 0.969845 Cd\n0.753650 0.969845 0.969845 Cd\n0.234823 0.234823 0.234823 Cd\n0.997898 0.997898 0.236332 Cd\n0.236332 0.997898 0.997898 Cd\n0.997898 0.236332 0.997898 Cd\n0.262375 0.262375 0.999063 N\n0.262375 0.999063 0.262375 N\n0.999063 0.262375 0.262375 N\n0.733946 0.003920 0.733946 N\n0.003920 0.733946 0.733946 N\n0.733946 0.733946 0.003920 N\n0.001484 0.738384 0.264884 N\n0.738384 0.264884 0.001484 N\n0.264884 0.001484 0.738384 N\n0.738384 0.001484 0.264884 N\n0.264884 0.738384 0.001484 N\n0.001484 0.264884 0.738384 N\n0.466398 0.733739 0.733739 N\n0.266006 0.531097 0.266006 N\n0.733739 0.466398 0.733739 N\n0.531097 0.266006 0.266006 N\n0.266006 0.266006 0.531097 N\n0.733739 0.733739 0.466398 N\n0.343358 0.343358 0.996826 N\n0.343358 0.996826 0.343358 N\n0.996826 0.343358 0.343358 N\n0.646300 0.991744 0.646300 N\n0.991744 0.646300 0.646300 N\n0.646300 0.646300 0.991744 N\n0.173879 0.173879 0.001232 N\n0.173878 0.001232 0.173879 N\n0.001232 0.173879 0.173879 N\n0.828678 0.014777 0.828678 N\n0.014777 0.828678 0.828678 N\n0.828678 0.828678 0.014777 N\n0.001731 0.698637 0.152074 O\n0.698637 0.152074 0.001731 O\n0.152074 0.001731 0.698637 O\n0.698637 0.001731 0.152074 O\n0.152074 0.698637 0.001731 O\n0.001731 0.152074 0.698637 O\n0.527835 0.849896 0.849896 O\n0.311318 0.463750 0.311318 O\n0.849896 0.527835 0.849896 O\n0.463750 0.311318 0.311318 O\n0.311318 0.311318 0.463750 O\n0.849896 0.849896 0.527835 O\n0.000260 0.672625 0.322072 O\n0.672625 0.322072 0.000260 O\n0.322072 0.000260 0.672625 O\n0.672625 0.000260 0.322072 O\n0.322072 0.672625 0.000260 O\n0.000260 0.322072 0.672625 O\n0.341510 0.667941 0.667941 O\n0.328853 0.655247 0.328853 O\n0.667941 0.341510 0.667941 O\n0.655247 0.328853 0.328853 O\n0.328853 0.328853 0.655247 O\n0.667941 0.667941 0.341510 O\n0.003307 0.852130 0.317525 O\n0.852130 0.317525 0.003307 O\n0.317525 0.003307 0.852130 O\n0.852130 0.003307 0.317525 O\n0.317525 0.852130 0.003307 O\n0.003307 0.317525 0.852130 O\n0.542771 0.700322 0.700322 O\n0.151535 0.463177 0.151535 O\n0.700322 0.542771 0.700322 O\n0.463177 0.151535 0.151535 O\n0.151535 0.151535 0.463177 O\n0.700322 0.700322 0.542771 O\n",
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"density": 2.285389615864443,
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"volume": 1362.3657115724272,
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"formula_full": "Na4 Cd7 N30 O36",
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"energy": -489.57545424000006,
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"spacegroup": 160
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{
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