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{
"id": "mp-1518811",
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"structure_string": "K1 La1 Zn1 W1 O6\n1.0\n0.000000 -4.023448 -4.023448\n4.023448 0.000000 -4.023448\n4.023448 -4.023448 0.000000\nK La Zn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 W\n0.741334 0.258666 0.258666 O\n0.258666 0.741334 0.741334 O\n0.741334 0.258666 0.741334 O\n0.258666 0.741334 0.258666 O\n0.741334 0.741334 0.258666 O\n0.258666 0.258666 0.741334 O\n",
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{
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"structure_string": "Li16 Fe4 O4 F20\n1.0\n-2.628204 4.499148 0.004206\n-7.665270 -4.475869 -0.000383\n3.311320 3.131177 9.564125\nLi Fe O F\n16 4 4 20\ndirect\n0.900712 0.688093 0.737636 Li\n0.400767 0.188027 0.737565 Li\n0.650733 0.799596 0.237635 Li\n0.150726 0.299636 0.237658 Li\n0.607660 0.451289 0.248034 Li\n0.107636 0.951296 0.248080 Li\n0.857644 0.046808 0.748019 Li\n0.357633 0.546843 0.748033 Li\n0.768041 0.423915 0.504790 Li\n0.268173 0.923912 0.504778 Li\n0.518141 0.830848 0.004790 Li\n0.018084 0.330826 0.004784 Li\n0.876812 0.383035 0.754414 Li\n0.376856 0.883030 0.754395 Li\n0.626913 0.121461 0.254414 Li\n0.126979 0.621454 0.254359 Li\n0.232299 0.271180 0.509330 Fe\n0.982636 0.988105 0.009312 Fe\n0.732562 0.771234 0.509410 Fe\n0.482525 0.488090 0.009344 Fe\n0.060083 0.464230 0.629447 O\n0.560189 0.964147 0.629389 O\n0.810096 0.915152 0.129420 O\n0.310015 0.415099 0.129408 O\n0.213883 0.414369 0.872130 F\n0.713952 0.914393 0.872177 F\n0.963883 0.207927 0.372181 F\n0.463966 0.707892 0.372149 F\n0.844833 0.227797 0.125791 F\n0.344789 0.727760 0.125781 F\n0.094750 0.147906 0.625724 F\n0.594770 0.647905 0.625714 F\n0.640914 0.589879 0.874841 F\n0.140977 0.089905 0.874840 F\n0.390964 0.035010 0.374842 F\n0.891051 0.534984 0.374816 F\n0.445890 0.335359 0.366937 F\n0.945967 0.835324 0.366913 F\n0.695792 0.281585 0.866796 F\n0.195869 0.781617 0.866834 F\n0.542925 0.319499 0.617447 F\n0.043028 0.819493 0.617454 F\n0.292990 0.047732 0.117438 F\n0.792884 0.547669 0.117368 F\n",
"nsites": 44,
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"formula_full": "Li16 Fe4 O4 F20",
"formula_reduced": "Li4FeOF5",
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"updated_at": "2021-11-28T01:36:07.847000Z",
"spacegroup": 9
},
{
"id": "mp-1233592",
"created_at": "2022-09-04T14:47:10.018636Z",
"structure_string": "Mg1 Cr2 Sb2 P4 O16\n1.0\n11.037816 -0.478857 0.070788\n-0.253053 6.528089 -0.044829\n0.009691 -0.017164 4.899343\nMg Cr Sb P O\n1 2 2 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n0.194473 0.777403 0.396075 Cr\n0.805527 0.222598 0.603925 Cr\n0.273255 0.304259 0.974703 Sb\n0.726745 0.695741 0.025297 Sb\n0.096305 0.254040 0.423908 P\n0.376505 0.792181 0.889167 P\n0.623495 0.207819 0.110833 P\n0.903695 0.745960 0.576092 P\n0.038988 0.761981 0.618917 O\n0.123622 0.256805 0.734653 O\n0.164008 0.082401 0.271349 O\n0.162764 0.450695 0.280241 O\n0.339199 0.990606 0.740274 O\n0.282537 0.614240 0.791562 O\n0.368574 0.809869 0.205912 O\n0.495010 0.235104 0.221433 O\n0.504990 0.764896 0.778567 O\n0.631426 0.190131 0.794088 O\n0.660801 0.009394 0.259726 O\n0.717463 0.385760 0.208438 O\n0.837236 0.549305 0.719759 O\n0.835992 0.917599 0.728651 O\n0.876378 0.743195 0.265347 O\n0.961012 0.238019 0.381083 O\n",
"nsites": 25,
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"elements": [
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"density_atomic": 0.0709380527757975,
"volume": 352.420161278087,
"volume_molar": 8.489295271514166,
"formula_full": "Mg1 Cr2 Sb2 P4 O16",
"formula_reduced": "MgCr2Sb2(PO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -191.59517331,
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"updated_at": "2021-11-28T01:37:54.615000Z",
"spacegroup": 2
},
{
"id": "mp-13170",
"created_at": "2022-09-04T14:39:58.290680Z",
"structure_string": "K2 Na2 Gd2 Nb2 O10\n1.0\n5.721154 0.000000 0.000000\n0.000000 5.721154 0.000000\n0.000000 0.000000 8.368568\nK Na Gd Nb O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.241916 Na\n0.500000 0.000000 0.758084 Na\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Gd\n0.500000 0.000000 0.261402 Nb\n0.000000 0.500000 0.738598 Nb\n0.000000 0.500000 0.962868 O\n0.500000 0.000000 0.037132 O\n0.232642 0.732642 0.665371 O\n0.767358 0.267358 0.665371 O\n0.732642 0.232642 0.334629 O\n0.232642 0.267358 0.665371 O\n0.767358 0.732642 0.665371 O\n0.267358 0.232642 0.334629 O\n0.267358 0.767358 0.334629 O\n0.732642 0.767358 0.334629 O\n",
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"elements": [
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"density": 4.755696735139459,
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"volume": 273.9166462220356,
"volume_molar": 9.164247778090113,
"formula_full": "K2 Na2 Gd2 Nb2 O10",
"formula_reduced": "KNaGdNbO5",
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"energy": -156.90137742000002,
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"spacegroup": 129
},
{
"id": "mp-1173585",
"created_at": "2022-09-04T14:45:29.141790Z",
"structure_string": "Na4 N4 O12\n1.0\n5.184663 0.000000 0.000000\n-2.498262 5.990341 0.000000\n-0.109121 -2.199185 8.656598\nNa N O\n4 4 12\ndirect\n0.001871 0.993771 0.998090 Na\n0.499287 0.991035 0.497907 Na\n0.717918 0.482391 0.251490 Na\n0.247937 0.491286 0.744346 Na\n0.317441 0.761126 0.123859 N\n0.878964 0.746819 0.625564 N\n0.122048 0.248227 0.375605 N\n0.629687 0.251673 0.876876 N\n0.102514 0.766979 0.187931 O\n0.516916 0.752271 0.200117 O\n0.332595 0.772256 0.983562 O\n0.758175 0.744689 0.748114 O\n0.753491 0.746416 0.502869 O\n0.124849 0.749133 0.625518 O\n0.879691 0.251429 0.381496 O\n0.252136 0.242042 0.494855 O\n0.235623 0.252676 0.251095 O\n0.386382 0.254357 0.878229 O\n0.758103 0.256113 0.000009 O\n0.745271 0.245310 0.752468 O\n",
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"elements": [
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"volume": 268.85574931156384,
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"formula_full": "Na4 N4 O12",
"formula_reduced": "NaNO3",
"formula_anonymous": "ABC3",
"energy": -125.10067072,
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"updated_at": "2021-11-28T01:37:03.301000Z",
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},
{
"id": "mp-1103862",
"created_at": "2022-09-04T14:40:04.194092Z",
"structure_string": "Ba3 Sr1 Nb2 O9\n1.0\n-3.024768 -5.238954 -0.000028\n-3.024705 5.238918 0.000008\n-0.000031 -0.000029 -7.699331\nBa Sr Nb O\n3 1 2 9\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333348 0.666674 0.700177 Ba\n0.666652 0.333326 0.299823 Ba\n0.000000 0.000000 0.500000 Sr\n0.333331 0.666665 0.168400 Nb\n0.666669 0.333335 0.831600 Nb\n0.645699 0.822845 0.300689 O\n0.177163 0.822853 0.300693 O\n0.177160 0.354303 0.300693 O\n0.354301 0.177155 0.699311 O\n0.822837 0.177147 0.699307 O\n0.822840 0.645697 0.699307 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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"volume": 244.0133719820104,
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"formula_full": "Ba3 Sr1 Nb2 O9",
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{
"id": "mp-765354",
"created_at": "2022-09-04T14:40:53.324420Z",
"structure_string": "Li16 Co16 S24 O96\n1.0\n8.651264 0.000000 0.000000\n0.000000 8.760949 0.000000\n0.000000 0.000000 24.047981\nLi Co S O\n16 16 24 96\ndirect\n0.037284 0.622081 0.290456 Li\n0.037284 0.877919 0.790456 Li\n0.145412 0.568893 0.509184 Li\n0.145412 0.931107 0.009184 Li\n0.354588 0.068893 0.509184 Li\n0.354588 0.431107 0.009184 Li\n0.462716 0.122081 0.290456 Li\n0.462716 0.377919 0.790456 Li\n0.537284 0.622081 0.209544 Li\n0.537284 0.877919 0.709544 Li\n0.645412 0.568893 0.990816 Li\n0.645412 0.931107 0.490816 Li\n0.854588 0.431107 0.490816 Li\n0.854588 0.068893 0.990816 Li\n0.962716 0.122081 0.209544 Li\n0.962716 0.377919 0.709544 Li\n0.003936 0.399622 0.063622 Co\n0.003936 0.100378 0.563622 Co\n0.999680 0.795847 0.179024 Co\n0.999680 0.704153 0.679024 Co\n0.500320 0.295847 0.179024 Co\n0.500320 0.204153 0.679024 Co\n0.496064 0.600378 0.563622 Co\n0.496064 0.899622 0.063622 Co\n0.503936 0.399622 0.436378 Co\n0.503936 0.100378 0.936378 Co\n0.499680 0.704153 0.820976 Co\n0.499680 0.795847 0.320976 Co\n0.000320 0.295847 0.320976 Co\n0.000320 0.204153 0.820976 Co\n0.996064 0.899622 0.436378 Co\n0.996064 0.600378 0.936378 Co\n0.143811 0.947108 0.299708 S\n0.143811 0.552892 0.799708 S\n0.148604 0.253737 0.446771 S\n0.148604 0.246263 0.946771 S\n0.196855 0.094254 0.116511 S\n0.196855 0.405746 0.616511 S\n0.303145 0.594254 0.116511 S\n0.303145 0.905746 0.616511 S\n0.351396 0.753737 0.446771 S\n0.351396 0.746263 0.946771 S\n0.356189 0.447108 0.299708 S\n0.356189 0.052892 0.799708 S\n0.643811 0.552892 0.700292 S\n0.643811 0.947108 0.200292 S\n0.648604 0.246263 0.553229 S\n0.648604 0.253737 0.053229 S\n0.696855 0.094254 0.383489 S\n0.696855 0.405746 0.883489 S\n0.803145 0.594254 0.383489 S\n0.803145 0.905746 0.883489 S\n0.851396 0.753737 0.053229 S\n0.851396 0.746263 0.553229 S\n0.856189 0.447108 0.200292 S\n0.856189 0.052892 0.700292 S\n0.063845 0.390501 0.465198 O\n0.063845 0.109499 0.965198 O\n0.082020 0.096127 0.279132 O\n0.082020 0.403873 0.779132 O\n0.083627 0.110683 0.474883 O\n0.083627 0.389317 0.974883 O\n0.086908 0.912461 0.355654 O\n0.086908 0.587539 0.855654 O\n0.094693 0.191160 0.082397 O\n0.094693 0.308840 0.582397 O\n0.091881 0.822957 0.261047 O\n0.091881 0.677043 0.761047 O\n0.098643 0.009548 0.157212 O\n0.098643 0.490452 0.657212 O\n0.139547 0.232427 0.386546 O\n0.139547 0.267573 0.886546 O\n0.183494 0.453896 0.298173 O\n0.183494 0.046104 0.798173 O\n0.187124 0.682945 0.146906 O\n0.187124 0.817055 0.646906 O\n0.187163 0.764480 0.465747 O\n0.187163 0.735520 0.965747 O\n0.227301 0.483320 0.077247 O\n0.227301 0.016680 0.577247 O\n0.272699 0.983320 0.077247 O\n0.272699 0.516680 0.577247 O\n0.312837 0.235520 0.965747 O\n0.312837 0.264480 0.465747 O\n0.312876 0.182945 0.146906 O\n0.312876 0.317055 0.646906 O\n0.316506 0.953896 0.298173 O\n0.316506 0.546104 0.798173 O\n0.360453 0.732427 0.386546 O\n0.360453 0.767573 0.886546 O\n0.401357 0.509548 0.157212 O\n0.401357 0.990452 0.657212 O\n0.408119 0.322957 0.261047 O\n0.408119 0.177043 0.761047 O\n0.405307 0.691160 0.082397 O\n0.405307 0.808840 0.582397 O\n0.413092 0.087539 0.855654 O\n0.413092 0.412461 0.355654 O\n0.416373 0.610683 0.474883 O\n0.416373 0.889317 0.974883 O\n0.417980 0.596127 0.279132 O\n0.417980 0.903873 0.779132 O\n0.436155 0.609499 0.965198 O\n0.436155 0.890501 0.465198 O\n0.563845 0.390501 0.034802 O\n0.563845 0.109499 0.534802 O\n0.582020 0.096127 0.220868 O\n0.582020 0.403873 0.720868 O\n0.583627 0.110683 0.025117 O\n0.583627 0.389317 0.525117 O\n0.586908 0.587539 0.644346 O\n0.586908 0.912461 0.144346 O\n0.594693 0.191160 0.417603 O\n0.594693 0.308840 0.917603 O\n0.591881 0.677043 0.738953 O\n0.591881 0.822957 0.238953 O\n0.598643 0.009548 0.342788 O\n0.598643 0.490452 0.842788 O\n0.639547 0.232427 0.113454 O\n0.639547 0.267573 0.613454 O\n0.683494 0.453896 0.201827 O\n0.683494 0.046104 0.701827 O\n0.687124 0.682945 0.353094 O\n0.687124 0.817055 0.853094 O\n0.687163 0.764480 0.034253 O\n0.687163 0.735520 0.534253 O\n0.727301 0.483320 0.422753 O\n0.727301 0.016680 0.922753 O\n0.772699 0.983320 0.422753 O\n0.772699 0.516680 0.922753 O\n0.812837 0.264480 0.034253 O\n0.812837 0.235520 0.534253 O\n0.812876 0.182945 0.353094 O\n0.812876 0.317055 0.853094 O\n0.816506 0.546104 0.701827 O\n0.816506 0.953896 0.201827 O\n0.860453 0.732427 0.113454 O\n0.860453 0.767573 0.613454 O\n0.901357 0.509548 0.342788 O\n0.901357 0.990452 0.842788 O\n0.908119 0.322957 0.238953 O\n0.908119 0.177043 0.738953 O\n0.905307 0.691160 0.417603 O\n0.905307 0.808840 0.917603 O\n0.913092 0.412461 0.144346 O\n0.913092 0.087539 0.644346 O\n0.916373 0.610683 0.025117 O\n0.916373 0.889317 0.525117 O\n0.917980 0.596127 0.220868 O\n0.917980 0.903873 0.720868 O\n0.936155 0.609499 0.534802 O\n0.936155 0.890501 0.034802 O\n",
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"formula_full": "Li16 Co16 S24 O96",
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