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{
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{
"id": "mp-1101524",
"created_at": "2022-09-04T14:46:57.207988Z",
"structure_string": "Li4 Fe8 P12 O48\n1.0\n8.681988 0.000000 0.000000\n0.000000 8.645064 0.000000\n0.000000 0.030171 12.300192\nLi Fe P O\n4 8 12 48\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.498045 0.784577 0.854082 Fe\n0.001667 0.284414 0.358290 Fe\n0.998333 0.284414 0.858290 Fe\n0.001667 0.715586 0.141710 Fe\n0.501955 0.215423 0.145918 Fe\n0.498045 0.215423 0.645918 Fe\n0.501955 0.784577 0.354082 Fe\n0.998333 0.715586 0.641710 Fe\n0.203698 0.000000 0.750000 P\n0.796302 0.000000 0.250000 P\n0.854760 0.352106 0.603609 P\n0.291481 0.500000 0.750000 P\n0.642710 0.848556 0.605323 P\n0.357290 0.848556 0.105323 P\n0.145240 0.352106 0.103609 P\n0.145240 0.647894 0.396391 P\n0.708519 0.500000 0.250000 P\n0.357290 0.151444 0.394677 P\n0.642710 0.151444 0.894677 P\n0.854760 0.647894 0.896391 P\n0.820676 0.855311 0.589738 O\n0.302317 0.124530 0.694436 O\n0.808052 0.618027 0.188071 O\n0.094068 0.716141 0.287019 O\n0.069796 0.249048 0.014744 O\n0.179324 0.144689 0.410262 O\n0.397302 0.572573 0.838109 O\n0.423142 0.250989 0.489297 O\n0.179324 0.855311 0.089738 O\n0.302317 0.875470 0.805564 O\n0.901447 0.070406 0.339714 O\n0.584510 0.015757 0.603638 O\n0.677120 0.655134 0.913600 O\n0.098553 0.070406 0.839714 O\n0.415490 0.015757 0.103638 O\n0.820676 0.144689 0.910262 O\n0.322880 0.655134 0.413600 O\n0.905932 0.283859 0.712981 O\n0.584510 0.984243 0.896362 O\n0.415490 0.984243 0.396362 O\n0.405698 0.764084 0.210161 O\n0.103023 0.475910 0.407164 O\n0.677120 0.344866 0.586400 O\n0.896977 0.524090 0.592836 O\n0.602698 0.572573 0.338109 O\n0.576858 0.749011 0.510703 O\n0.069796 0.750952 0.485256 O\n0.930204 0.249048 0.514744 O\n0.094068 0.283859 0.212981 O\n0.322880 0.344866 0.086400 O\n0.697683 0.875470 0.305564 O\n0.405698 0.235916 0.289839 O\n0.594302 0.235916 0.789839 O\n0.098553 0.929594 0.660286 O\n0.423142 0.749011 0.010703 O\n0.103023 0.524090 0.092836 O\n0.930204 0.750952 0.985256 O\n0.905932 0.716141 0.787019 O\n0.896977 0.475910 0.907164 O\n0.576858 0.250989 0.989297 O\n0.602698 0.427427 0.161891 O\n0.397302 0.427427 0.661891 O\n0.594302 0.764084 0.710161 O\n0.697683 0.124530 0.194436 O\n0.808052 0.381973 0.311929 O\n0.191948 0.618027 0.688071 O\n0.191948 0.381973 0.811929 O\n0.901447 0.929594 0.160286 O\n",
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],
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"formula_full": "Li4 Fe8 P12 O48",
"formula_reduced": "LiFe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -539.74976426,
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"spacegroup": 13
},
{
"id": "mp-726666",
"created_at": "2022-09-04T14:46:57.218162Z",
"structure_string": "P4 O16\n1.0\n5.095546 0.000000 0.000000\n0.000000 6.195533 0.000000\n0.000000 1.046994 12.030918\nP O\n4 16\ndirect\n0.803677 0.793563 0.634861 P\n0.303677 0.206437 0.865139 P\n0.196323 0.206437 0.365139 P\n0.696323 0.793563 0.134861 P\n0.645095 0.723068 0.535642 O\n0.145095 0.276932 0.964358 O\n0.354905 0.276932 0.464358 O\n0.854905 0.723068 0.035642 O\n0.814309 0.043303 0.623303 O\n0.314309 0.956697 0.876697 O\n0.185691 0.956697 0.376697 O\n0.685691 0.043303 0.123303 O\n0.673622 0.719055 0.746659 O\n0.173622 0.280945 0.753341 O\n0.326378 0.280945 0.253341 O\n0.826378 0.719055 0.246659 O\n0.080726 0.695730 0.632830 O\n0.580726 0.304270 0.867170 O\n0.919274 0.304270 0.367170 O\n0.419274 0.695730 0.132830 O\n",
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"elements": [
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],
"chemical_system": "O-P",
"density": 1.6608621476230099,
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"volume": 379.81155036837407,
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"formula_full": "P4 O16",
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"spacegroup": 14
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{
"id": "mp-505262",
"created_at": "2022-09-04T14:46:57.224704Z",
"structure_string": "Gd2 Cu2 Se2 O2\n1.0\n3.936065 0.000000 0.000000\n0.000000 3.936065 0.000000\n0.000000 0.000000 8.788661\nGd Cu Se O\n2 2 2 2\ndirect\n0.000000 0.500000 0.867727 Gd\n0.500000 0.000000 0.132273 Gd\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.320519 Se\n0.500000 0.000000 0.679481 Se\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Gd2 Cu2 Se2 O2",
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{
"id": "mp-1233870",
"created_at": "2022-09-04T14:46:57.388246Z",
"structure_string": "Mg1 Fe4 P4 O16\n1.0\n8.543264 -0.104010 0.264055\n-0.146445 9.145154 0.156983\n-1.782363 0.116932 4.919718\nMg Fe P O\n1 4 4 16\ndirect\n0.606763 0.658493 0.854039 Mg\n0.209185 0.476673 0.469165 Fe\n0.294881 0.991515 0.048524 Fe\n0.699198 0.034248 0.850530 Fe\n0.838746 0.512432 0.610114 Fe\n0.226232 0.653061 0.907005 P\n0.301360 0.150850 0.612566 P\n0.652849 0.841434 0.363795 P\n0.824695 0.358174 0.138632 P\n0.082241 0.564612 0.702055 O\n0.168041 0.124824 0.753164 O\n0.179268 0.813671 0.889622 O\n0.249491 0.092520 0.328023 O\n0.368509 0.621606 0.787998 O\n0.264658 0.587546 0.193756 O\n0.350104 0.315806 0.602640 O\n0.449885 0.063245 0.814090 O\n0.469953 0.880948 0.298013 O\n0.672342 0.687099 0.514445 O\n0.762392 0.495943 0.942712 O\n0.739238 0.360390 0.356697 O\n0.762504 0.953182 0.549752 O\n0.794116 0.221073 0.978606 O\n0.694375 0.828723 0.093316 O\n0.013975 0.383361 0.265742 O\n",
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"formula_full": "Mg1 Fe4 P4 O16",
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{
"id": "mp-759800",
"created_at": "2022-09-04T14:46:57.175331Z",
"structure_string": "Na8 Mn10 O24\n1.0\n4.298112 4.332781 0.000000\n-4.298112 4.332781 0.000000\n0.000000 3.604508 13.149314\nNa Mn O\n8 10 24\ndirect\n0.469477 0.195073 0.577366 Na\n0.888192 0.111808 0.750000 Na\n0.804927 0.530523 0.922634 Na\n0.000000 0.000000 0.000000 Na\n0.195073 0.469477 0.077366 Na\n0.111808 0.888192 0.250000 Na\n0.530523 0.804927 0.422634 Na\n0.000000 0.000000 0.500000 Na\n0.675210 0.643665 0.668062 Mn\n0.170323 0.643951 0.668947 Mn\n0.356335 0.324790 0.831938 Mn\n0.356049 0.829677 0.831053 Mn\n0.500000 0.000000 0.000000 Mn\n0.643665 0.675210 0.168062 Mn\n0.643951 0.170323 0.168947 Mn\n0.324790 0.356335 0.331938 Mn\n0.829677 0.356049 0.331053 Mn\n0.000000 0.500000 0.500000 Mn\n0.933016 0.436957 0.651759 O\n0.917965 0.828175 0.678450 O\n0.421461 0.430372 0.681604 O\n0.420203 0.849403 0.677800 O\n0.569628 0.578539 0.818396 O\n0.150597 0.579797 0.822200 O\n0.563043 0.066984 0.848241 O\n0.171825 0.082035 0.821550 O\n0.298039 0.239665 0.974142 O\n0.299210 0.786746 0.972511 O\n0.700790 0.213254 0.027489 O\n0.701961 0.760335 0.025858 O\n0.828175 0.917965 0.178450 O\n0.436957 0.933016 0.151759 O\n0.849403 0.420203 0.177800 O\n0.430372 0.421461 0.181604 O\n0.578539 0.569628 0.318396 O\n0.579797 0.150597 0.322200 O\n0.066984 0.563043 0.348241 O\n0.082035 0.171825 0.321550 O\n0.239665 0.298039 0.474142 O\n0.786746 0.299210 0.472511 O\n0.760335 0.701961 0.525858 O\n0.213254 0.700790 0.527489 O\n",
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"formula_full": "Na8 Mn10 O24",
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{
"id": "mp-1196347",
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"structure_string": "Nd6 Ge26 Ru8\n1.0\n9.157584 0.000000 0.000000\n0.000000 9.157584 0.000000\n0.000000 0.000000 9.157584\nNd Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Nd\n0.500000 0.250000 0.000000 Nd\n0.750000 0.000000 0.500000 Nd\n0.000000 0.500000 0.250000 Nd\n0.500000 0.750000 0.000000 Nd\n0.250000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.794881 0.354327 0.500000 Ge\n0.645673 0.500000 0.794881 Ge\n0.500000 0.205119 0.645673 Ge\n0.205119 0.645673 0.500000 Ge\n0.354327 0.500000 0.205119 Ge\n0.500000 0.794881 0.354327 Ge\n0.794881 0.645673 0.500000 Ge\n0.645673 0.500000 0.205119 Ge\n0.205119 0.354327 0.500000 Ge\n0.354327 0.500000 0.794881 Ge\n0.500000 0.794881 0.645673 Ge\n0.500000 0.205119 0.354327 Ge\n0.294881 0.000000 0.854327 Ge\n0.145673 0.294881 0.000000 Ge\n0.000000 0.145673 0.705119 Ge\n0.705119 0.000000 0.145673 Ge\n0.854327 0.705119 0.000000 Ge\n0.000000 0.854327 0.294881 Ge\n0.294881 0.000000 0.145673 Ge\n0.145673 0.705119 0.000000 Ge\n0.705119 0.000000 0.854327 Ge\n0.854327 0.294881 0.000000 Ge\n0.000000 0.145673 0.294881 Ge\n0.000000 0.854327 0.705119 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"structure_string": "Sm1 Co12\n1.0\n-4.462265 4.462265 2.045683\n4.462265 -4.462265 2.045683\n4.462265 4.462265 -2.045683\nSm Co\n1 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.267474 0.500000 0.767474 Co\n0.500000 0.267474 0.767474 Co\n0.732526 0.500000 0.232526 Co\n0.500000 0.732526 0.232526 Co\n0.214385 0.214385 0.428770 Co\n0.785615 0.214385 0.000000 Co\n0.785615 0.785615 0.571230 Co\n0.214385 0.785615 0.000000 Co\n0.373175 0.000000 0.373175 Co\n0.000000 0.373175 0.373175 Co\n0.626825 0.000000 0.626825 Co\n0.000000 0.626825 0.626825 Co\n",
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{
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"structure_string": "Mg14 Mn1 Mo1\n1.0\n6.283016 0.053234 0.000000\n-3.095406 5.361400 0.000000\n0.000000 0.000000 9.967161\nMg Mn Mo\n14 1 1\ndirect\n0.168304 0.334151 0.625000 Mg\n0.167426 0.833712 0.625000 Mg\n0.665786 0.333632 0.125000 Mg\n0.664694 0.332789 0.625000 Mg\n0.665786 0.832153 0.125000 Mg\n0.664694 0.831904 0.625000 Mg\n0.325535 0.159713 0.362322 Mg\n0.325535 0.159713 0.887678 Mg\n0.325535 0.665823 0.362322 Mg\n0.325535 0.665823 0.887678 Mg\n0.842166 0.171084 0.370422 Mg\n0.842166 0.171084 0.879578 Mg\n0.845311 0.672656 0.367784 Mg\n0.845311 0.672656 0.882216 Mg\n0.168092 0.334046 0.125000 Mn\n0.158122 0.829061 0.125000 Mo\n",
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{
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{
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{
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{
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"structure_string": "Ca4 U8 Si8 O68\n1.0\n14.483606 0.000000 0.000000\n0.000000 6.821883 0.000000\n0.000000 0.327511 14.150059\nCa U Si O\n4 8 8 68\ndirect\n0.020489 0.746504 0.703807 Ca\n0.520489 0.253496 0.796193 Ca\n0.979511 0.253496 0.296193 Ca\n0.479511 0.746504 0.203807 Ca\n0.245803 0.758589 0.524120 U\n0.745803 0.241411 0.975880 U\n0.754197 0.241411 0.475880 U\n0.254197 0.758589 0.024120 U\n0.765545 0.514479 0.727036 U\n0.265545 0.485521 0.772964 U\n0.234455 0.485521 0.272964 U\n0.734455 0.514479 0.227036 U\n0.271427 0.301481 0.521873 Si\n0.771427 0.698519 0.978127 Si\n0.728573 0.698519 0.478127 Si\n0.228573 0.301481 0.021873 Si\n0.312355 0.953457 0.771475 Si\n0.812355 0.046543 0.728525 Si\n0.687645 0.046543 0.228525 Si\n0.187645 0.953457 0.271475 Si\n0.139721 0.537752 0.763017 O\n0.639721 0.462248 0.736983 O\n0.860279 0.462248 0.236983 O\n0.360279 0.537752 0.263017 O\n0.366449 0.769711 0.493886 O\n0.866449 0.230289 0.006114 O\n0.633551 0.230289 0.506114 O\n0.133551 0.769711 0.993886 O\n0.607518 0.546339 0.214220 O\n0.107518 0.453661 0.285780 O\n0.392482 0.453661 0.785780 O\n0.892482 0.546339 0.714220 O\n0.123865 0.730581 0.564204 O\n0.623865 0.269419 0.935796 O\n0.876135 0.269419 0.435796 O\n0.376135 0.730581 0.064204 O\n0.281261 0.801803 0.685459 O\n0.781261 0.198197 0.814541 O\n0.718739 0.198197 0.314541 O\n0.218739 0.801803 0.185459 O\n0.728431 0.562706 0.388638 O\n0.228431 0.437294 0.111362 O\n0.271569 0.437294 0.611362 O\n0.771569 0.562706 0.888638 O\n0.288020 0.800174 0.862241 O\n0.788020 0.199826 0.637759 O\n0.711980 0.199826 0.137759 O\n0.211980 0.800174 0.362241 O\n0.750634 0.559193 0.066745 O\n0.250634 0.440807 0.433255 O\n0.249366 0.440807 0.933255 O\n0.749366 0.559193 0.566745 O\n0.754809 0.919568 0.475875 O\n0.254809 0.080432 0.024125 O\n0.245191 0.080432 0.524125 O\n0.745191 0.919568 0.975875 O\n0.748517 0.839152 0.228970 O\n0.248517 0.160848 0.271030 O\n0.251483 0.160848 0.771030 O\n0.751483 0.839152 0.728970 O\n0.579124 0.699172 0.491661 O\n0.079124 0.300828 0.008339 O\n0.420876 0.300828 0.508339 O\n0.920876 0.699172 0.991661 O\n0.580905 0.976326 0.231826 O\n0.080905 0.023674 0.268174 O\n0.419095 0.023674 0.768174 O\n0.919095 0.976326 0.731826 O\n0.529002 0.958669 0.025133 O\n0.029002 0.041331 0.474867 O\n0.470998 0.041331 0.974867 O\n0.970998 0.958669 0.525133 O\n0.971295 0.647924 0.919004 O\n0.471295 0.352076 0.580996 O\n0.028705 0.352076 0.080996 O\n0.528705 0.647924 0.419004 O\n0.933794 0.835569 0.321662 O\n0.433794 0.164431 0.178338 O\n0.066206 0.164431 0.678338 O\n0.566206 0.835569 0.821662 O\n0.952186 0.696423 0.374965 O\n0.452186 0.303577 0.125035 O\n0.047814 0.303577 0.625035 O\n0.547814 0.696423 0.874965 O\n0.543189 0.696888 0.576148 O\n0.043189 0.303112 0.923852 O\n0.456811 0.303112 0.423852 O\n0.956811 0.696888 0.076148 O\n",
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}