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{
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{
"id": "mp-625179",
"created_at": "2022-09-04T14:42:54.272380Z",
"structure_string": "Cu2 H4 O4\n1.0\n5.400878 0.000000 0.000000\n0.000000 2.977907 0.000000\n0.000000 1.100575 5.266309\nCu H O\n2 4 4\ndirect\n0.768738 0.177329 0.633468 Cu\n0.268738 0.822671 0.366532 Cu\n0.580921 0.540299 0.958369 H\n0.080921 0.459701 0.041631 H\n0.777530 0.797161 0.226022 H\n0.277530 0.202839 0.773978 H\n0.751346 0.584623 0.888576 O\n0.251346 0.415377 0.111424 O\n0.702931 0.764403 0.395402 O\n0.202931 0.235597 0.604598 O\n",
"nsites": 10,
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"elements": [
"Cu",
"H",
"O"
],
"chemical_system": "Cu-H-O",
"density": 3.825357921492459,
"density_atomic": 0.11806418256089267,
"volume": 84.69969285428635,
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"formula_full": "Cu2 H4 O4",
"formula_reduced": "Cu(HO)2",
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"energy": -51.9769733,
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"spacegroup": 4
},
{
"id": "mp-1233406",
"created_at": "2022-09-04T14:42:54.275461Z",
"structure_string": "Rb4 Mg1 U4 Cr4 O24\n1.0\n6.790754 -0.033006 -1.731914\n-0.043597 8.622257 -0.002657\n0.131159 -0.004493 10.417391\nRb Mg U Cr O\n4 1 4 4 24\ndirect\n0.956821 0.799047 0.672397 Rb\n0.067344 0.252764 0.889249 Rb\n0.969461 0.739289 0.123731 Rb\n0.053313 0.205587 0.328408 Rb\n0.891155 0.415538 0.570507 Mg\n0.468599 0.478936 0.674497 U\n0.515400 0.978032 0.823494 U\n0.509979 0.519416 0.322571 U\n0.489125 0.016679 0.176274 U\n0.596291 0.148591 0.551987 Cr\n0.400929 0.642616 0.945677 Cr\n0.397040 0.854946 0.452606 Cr\n0.608973 0.354726 0.052612 Cr\n0.845054 0.188777 0.563982 O\n0.157233 0.620517 0.927352 O\n0.165174 0.865834 0.446117 O\n0.843047 0.360969 0.065349 O\n0.530371 0.210378 0.704046 O\n0.454980 0.705476 0.784625 O\n0.445956 0.787852 0.295751 O\n0.560920 0.292005 0.212060 O\n0.184486 0.452234 0.626068 O\n0.784802 0.956367 0.876512 O\n0.787171 0.534246 0.401296 O\n0.220528 0.049876 0.128399 O\n0.756203 0.985014 0.229951 O\n0.243611 0.490897 0.258290 O\n0.248858 0.006982 0.768392 O\n0.751736 0.497092 0.706918 O\n0.552503 0.558832 0.107351 O\n0.451806 0.060311 0.394799 O\n0.507685 0.356554 0.486943 O\n0.566504 0.930471 0.606785 O\n0.525522 0.156724 0.992096 O\n0.458471 0.651179 0.510940 O\n0.468742 0.853061 0.008362 O\n0.462351 0.428433 0.888608 O\n",
"nsites": 37,
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"elements": [
"Rb",
"Mg",
"U",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Rb-U",
"density": 5.1839725348166565,
"density_atomic": 0.06046755640173655,
"volume": 611.8983832284879,
"volume_molar": 9.959292417887509,
"formula_full": "Rb4 Mg1 U4 Cr4 O24",
"formula_reduced": "Rb4MgU4Cr4O24",
"formula_anonymous": "AB4C4D4E24",
"energy": -311.12637945999995,
"energy_per_atom": -8.408821066486485,
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"updated_at": "2021-11-28T01:35:54.202000Z",
"spacegroup": 1
},
{
"id": "mp-1022124",
"created_at": "2022-09-04T14:42:52.529445Z",
"structure_string": "Mg12 Cu2 Ni2\n1.0\n4.724748 0.000000 0.000000\n0.000000 6.136609 0.000000\n0.000000 0.000000 10.238428\nMg Cu Ni\n12 2 2\ndirect\n0.500000 0.250759 0.584617 Mg\n0.500000 0.749241 0.584617 Mg\n0.000000 0.245975 0.409506 Mg\n0.000000 0.754025 0.409506 Mg\n0.000000 0.000000 0.671841 Mg\n0.000000 0.000000 0.174127 Mg\n0.500000 0.750759 0.084617 Mg\n0.500000 0.249241 0.084617 Mg\n0.000000 0.745975 0.909506 Mg\n0.000000 0.254025 0.909506 Mg\n0.000000 0.500000 0.171841 Mg\n0.000000 0.500000 0.674127 Mg\n0.500000 0.000000 0.832840 Cu\n0.500000 0.500000 0.332840 Cu\n0.500000 0.000000 0.332950 Ni\n0.500000 0.500000 0.832950 Ni\n",
"nsites": 16,
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"elements": [
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"Cu",
"Ni"
],
"chemical_system": "Cu-Mg-Ni",
"density": 2.999065510016456,
"density_atomic": 0.053898862476721966,
"volume": 296.85227599951924,
"volume_molar": 11.173038693721717,
"formula_full": "Mg12 Cu2 Ni2",
"formula_reduced": "Mg6CuNi",
"formula_anonymous": "ABC6",
"energy": -38.27166217,
"energy_per_atom": -2.391978885625,
"energy_above_hull": null,
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"energy_uncorrected": -38.27166217,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.801000Z",
"spacegroup": 38
},
{
"id": "mp-1376673",
"created_at": "2022-09-04T14:42:51.211870Z",
"structure_string": "Mg2 Bi2 P2 O12\n1.0\n5.324984 0.000000 0.000000\n0.000000 6.562988 0.000000\n0.000000 2.827857 7.321899\nMg Bi P O\n2 2 2 12\ndirect\n0.250000 0.852536 0.916371 Mg\n0.750000 0.147464 0.083629 Mg\n0.750000 0.802981 0.542371 Bi\n0.250000 0.197019 0.457629 Bi\n0.250000 0.372663 0.823837 P\n0.750000 0.627337 0.176163 P\n0.980210 0.030356 0.321788 O\n0.519278 0.778696 0.110060 O\n0.250000 0.557058 0.897679 O\n0.750000 0.442942 0.102321 O\n0.519790 0.030356 0.321788 O\n0.250000 0.474201 0.610534 O\n0.019790 0.969644 0.678212 O\n0.480210 0.969644 0.678212 O\n0.019278 0.221304 0.889940 O\n0.750000 0.525799 0.389466 O\n0.980722 0.778696 0.110060 O\n0.480722 0.221304 0.889940 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Mg-O-P",
"density": 4.675694597245138,
"density_atomic": 0.0703442905417271,
"volume": 255.8843064786145,
"volume_molar": 8.560951732717758,
"formula_full": "Mg2 Bi2 P2 O12",
"formula_reduced": "MgBiPO6",
"formula_anonymous": "ABCD6",
"energy": -119.07033611,
"energy_per_atom": -6.6150186727777776,
"energy_above_hull": null,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:48.524000Z",
"spacegroup": 11
},
{
"id": "mp-1216462",
"created_at": "2022-09-04T14:42:54.672702Z",
"structure_string": "Zn7 Cu8 Mo12 O48\n1.0\n0.000514 5.188459 0.006497\n-0.016753 0.013544 10.706748\n17.989779 0.001478 -0.028142\nZn Cu Mo O\n7 8 12 48\ndirect\n0.602965 0.249149 0.000698 Zn\n0.395400 0.748465 0.498732 Zn\n0.895570 0.751730 0.501368 Zn\n0.760601 0.593894 0.214253 Zn\n0.236976 0.101029 0.281334 Zn\n0.740388 0.397850 0.718724 Zn\n0.257871 0.906650 0.785633 Zn\n0.744832 0.941238 0.226576 Cu\n0.253572 0.437872 0.270274 Cu\n0.754811 0.061977 0.729899 Cu\n0.242121 0.559043 0.773165 Cu\n0.726903 0.236392 0.564767 Cu\n0.273715 0.736147 0.933116 Cu\n0.781932 0.764763 0.067970 Cu\n0.227002 0.263312 0.435253 Cu\n0.730704 0.484306 0.397114 Mo\n0.272815 0.983468 0.101337 Mo\n0.765964 0.518433 0.897380 Mo\n0.230967 0.015838 0.602821 Mo\n0.712517 0.038243 0.412257 Mo\n0.286574 0.539554 0.086987 Mo\n0.779726 0.958663 0.912815 Mo\n0.212389 0.461649 0.587682 Mo\n0.768868 0.265516 0.193909 Mo\n0.227080 0.764433 0.307717 Mo\n0.727062 0.735840 0.692134 Mo\n0.275318 0.234426 0.807551 Mo\n0.924142 0.530142 0.317345 O\n0.078331 0.028391 0.183106 O\n0.574788 0.475494 0.814890 O\n0.423603 0.969608 0.682612 O\n0.914676 0.009068 0.331928 O\n0.089523 0.507443 0.169379 O\n0.588667 0.988580 0.829303 O\n0.414399 0.490579 0.667853 O\n0.562971 0.136818 0.220302 O\n0.437477 0.637934 0.282593 O\n0.937406 0.861872 0.717370 O\n0.063206 0.363384 0.783116 O\n0.925176 0.371777 0.615828 O\n0.076387 0.871063 0.884171 O\n0.573194 0.631840 0.116552 O\n0.424614 0.128009 0.384319 O\n0.940727 0.385311 0.449096 O\n0.056516 0.888462 0.047047 O\n0.554174 0.615779 0.950906 O\n0.439772 0.115148 0.550962 O\n0.836435 0.252534 0.098181 O\n0.147291 0.753449 0.406712 O\n0.646730 0.746804 0.593169 O\n0.379091 0.245613 0.900313 O\n0.649817 0.623197 0.453365 O\n0.372934 0.115661 0.050449 O\n0.831589 0.382693 0.950031 O\n0.149808 0.876884 0.546674 O\n0.416683 0.903401 0.293688 O\n0.585346 0.408473 0.208519 O\n0.088533 0.092302 0.794148 O\n0.917874 0.596513 0.706455 O\n0.647983 0.888170 0.457025 O\n0.373572 0.396346 0.045411 O\n0.831003 0.105403 0.955047 O\n0.147539 0.611917 0.542858 O\n0.912218 0.131312 0.471037 O\n0.074425 0.631805 0.029802 O\n0.571537 0.864663 0.969199 O\n0.412841 0.368261 0.528984 O\n0.448271 0.399851 0.367522 O\n0.555494 0.893540 0.131357 O\n0.059397 0.603349 0.869887 O\n0.948061 0.100422 0.632811 O\n0.953284 0.765022 0.244372 O\n0.048575 0.266313 0.257713 O\n0.544798 0.233421 0.740377 O\n0.453528 0.735416 0.755299 O\n",
"nsites": 75,
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"elements": [
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],
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"density": 4.794545598130601,
"density_atomic": 0.0750483623209292,
"volume": 999.3555845932735,
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"formula_full": "Zn7 Cu8 Mo12 O48",
"formula_reduced": "Zn7Cu8(MoO4)12",
"formula_anonymous": "A7B8C12D48",
"energy": -535.84153939,
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"updated_at": "2021-11-28T01:35:56.633000Z",
"spacegroup": 1
},
{
"id": "mp-1226968",
"created_at": "2022-09-04T14:42:54.203995Z",
"structure_string": "Ca1 Zr1 V2 O8\n1.0\n-3.557428 3.557428 3.118306\n3.557428 -3.557428 3.118306\n3.557428 3.557428 -3.118306\nCa Zr V O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Zr\n0.750000 0.250000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.940781 0.618897 0.678116 O\n0.469516 0.666359 0.803157 O\n0.863202 0.666359 0.196843 O\n0.940781 0.262665 0.321884 O\n0.333641 0.136798 0.803157 O\n0.737335 0.059219 0.678116 O\n0.381103 0.059219 0.321884 O\n0.333641 0.530484 0.196843 O\n",
"nsites": 12,
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"elements": [
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"Zr",
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"O"
],
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"volume": 157.85231653832048,
"volume_molar": 7.921740579048683,
"formula_full": "Ca1 Zr1 V2 O8",
"formula_reduced": "CaZrV2O8",
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"energy": -103.93394545,
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"total_magnetization": 8e-07,
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"updated_at": "2021-11-28T01:35:56.669000Z",
"spacegroup": 119
},
{
"id": "mp-1177616",
"created_at": "2022-09-04T14:42:54.223687Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.697818 0.000000 0.000000\n0.045837 8.761147 0.000000\n0.244103 0.001262 12.293624\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.078120 0.905038 0.302012 Li\n0.081710 0.295124 0.241016 Li\n0.209688 0.226309 0.821794 Li\n0.289769 0.726725 0.678248 Li\n0.417899 0.797016 0.259214 Li\n0.423622 0.403210 0.197998 Li\n0.579069 0.595540 0.802445 Li\n0.583981 0.204965 0.741247 Li\n0.712286 0.273207 0.321738 Li\n0.787494 0.772670 0.178500 Li\n0.915193 0.702051 0.759193 Li\n0.922303 0.098159 0.697837 Li\n0.253943 0.965840 0.106430 Mn\n0.746451 0.958009 0.389962 Mn\n0.752494 0.456752 0.110374 Mn\n0.754652 0.533670 0.605134 Mn\n0.246942 0.468888 0.389782 V\n0.246053 0.541232 0.888570 V\n0.252807 0.043014 0.611304 V\n0.746568 0.031262 0.891065 V\n0.038331 0.753167 0.506598 P\n0.105266 0.613162 0.147027 P\n0.104657 0.900744 0.848555 P\n0.395416 0.110966 0.355550 P\n0.395703 0.401554 0.648371 P\n0.458976 0.251148 0.993963 P\n0.537372 0.750786 0.005209 P\n0.605003 0.596648 0.345661 P\n0.606792 0.887334 0.645125 P\n0.896240 0.095119 0.150666 P\n0.892724 0.388408 0.857298 P\n0.960387 0.252402 0.494117 P\n0.049270 0.137129 0.565719 O\n0.065974 0.329803 0.407594 O\n0.068151 0.405143 0.835707 O\n0.076757 0.100492 0.152052 O\n0.115651 0.643223 0.424855 O\n0.148002 0.586594 0.027211 O\n0.150717 0.779268 0.180858 O\n0.148776 0.023757 0.760142 O\n0.157176 0.738524 0.811249 O\n0.165500 0.836169 0.569862 O\n0.170187 0.949726 0.955054 O\n0.192726 0.492712 0.217190 O\n0.307183 0.990001 0.289941 O\n0.329719 0.449491 0.540722 O\n0.332018 0.334028 0.929439 O\n0.342403 0.240025 0.686682 O\n0.352180 0.276961 0.319817 O\n0.349745 0.523845 0.736870 O\n0.355239 0.089580 0.476448 O\n0.384365 0.141211 0.077270 O\n0.425715 0.601654 0.344758 O\n0.431216 0.905205 0.665293 O\n0.433052 0.830720 0.093290 O\n0.448381 0.637417 0.933940 O\n0.547545 0.364789 0.065785 O\n0.563126 0.173047 0.906405 O\n0.572131 0.094035 0.334855 O\n0.575327 0.393396 0.651224 O\n0.613249 0.860724 0.922500 O\n0.643532 0.910799 0.523692 O\n0.650222 0.471488 0.257267 O\n0.651407 0.720475 0.679386 O\n0.653531 0.756961 0.306915 O\n0.663757 0.671358 0.070263 O\n0.671328 0.547338 0.452609 O\n0.693828 0.006771 0.715361 O\n0.803730 0.509899 0.791697 O\n0.829943 0.049920 0.042366 O\n0.833023 0.174296 0.430999 O\n0.847342 0.255880 0.190670 O\n0.850183 0.971624 0.238794 O\n0.849272 0.222449 0.821435 O\n0.859517 0.407261 0.980209 O\n0.890091 0.362363 0.581212 O\n0.925543 0.894495 0.845939 O\n0.929841 0.597120 0.167495 O\n0.936467 0.674259 0.594932 O\n0.948050 0.866452 0.434023 O\n",
"nsites": 80,
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"elements": [
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"V",
"P",
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.918440162184403,
"density_atomic": 0.08539624562635974,
"volume": 936.8093341015211,
"volume_molar": 7.051997094051535,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.68523011,
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},
{
"id": "mp-1039548",
"created_at": "2022-09-04T14:42:54.242826Z",
"structure_string": "Ce2 Mg4\n1.0\n2.874269 5.051233 0.000000\n-2.874269 5.051233 0.000000\n0.000000 2.693017 5.362943\nCe Mg\n2 4\ndirect\n0.075804 0.924196 0.250000 Ce\n0.924196 0.075804 0.750000 Ce\n0.254703 0.413785 0.748518 Mg\n0.586215 0.745297 0.751482 Mg\n0.413785 0.254703 0.248518 Mg\n0.745297 0.586215 0.251482 Mg\n",
"nsites": 6,
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"formula_full": "Ce2 Mg4",
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{
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{
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{
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"structure_string": "Mg14 Ti1 Mn1\n1.0\n6.318557 0.000000 -0.000000\n-3.159278 5.472030 -0.000000\n-0.000000 0.000000 10.054724\nMg Ti Mn\n14 1 1\ndirect\n0.167176 0.833588 0.125000 Mg\n0.170412 0.835206 0.625000 Mg\n0.666412 0.332824 0.125000 Mg\n0.664794 0.329588 0.625000 Mg\n0.666412 0.833588 0.125000 Mg\n0.664794 0.835206 0.625000 Mg\n0.328524 0.171476 0.373727 Mg\n0.328524 0.171476 0.876273 Mg\n0.328524 0.657048 0.373727 Mg\n0.328524 0.657048 0.876273 Mg\n0.842952 0.171476 0.373727 Mg\n0.842952 0.171476 0.876273 Mg\n0.833333 0.666667 0.376510 Mg\n0.833333 0.666667 0.873490 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 Mn\n",
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"formula_full": "Mg14 Ti1 Mn1",
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{
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}