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{
"id": "mp-1225684",
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"structure_string": "Er4 Ta1 V7 B24\n1.0\n3.333004 0.000000 0.000000\n0.000000 8.897546 0.000000\n0.000000 0.004602 11.239582\nEr Ta V B\n4 1 7 24\ndirect\n0.500000 0.179739 0.585243 Er\n0.500000 0.820033 0.415705 Er\n0.500000 0.321661 0.084842 Er\n0.500000 0.678442 0.914147 Er\n0.500000 0.945916 0.127678 Ta\n0.500000 0.147207 0.317314 V\n0.500000 0.854822 0.684411 V\n0.500000 0.354536 0.815241 V\n0.500000 0.642839 0.185315 V\n0.500000 0.054341 0.871109 V\n0.500000 0.554400 0.628858 V\n0.500000 0.445679 0.371222 V\n0.000000 0.131300 0.180200 B\n0.000000 0.872884 0.819929 B\n0.000000 0.373177 0.678942 B\n0.000000 0.626050 0.321279 B\n0.000000 0.981439 0.286369 B\n0.000000 0.019278 0.715545 B\n0.000000 0.519356 0.784192 B\n0.000000 0.480575 0.215877 B\n0.000000 0.300957 0.264438 B\n0.000000 0.699647 0.735927 B\n0.000000 0.199875 0.763570 B\n0.000000 0.797915 0.237630 B\n0.000000 0.260892 0.418627 B\n0.000000 0.739619 0.581881 B\n0.000000 0.240708 0.917434 B\n0.000000 0.755928 0.080909 B\n0.000000 0.594116 0.475385 B\n0.000000 0.405725 0.524912 B\n0.000000 0.904576 0.972188 B\n0.000000 0.097533 0.022974 B\n0.000000 0.055123 0.434040 B\n0.000000 0.945295 0.567075 B\n0.000000 0.444935 0.932860 B\n0.000000 0.553478 0.066733 B\n",
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"spacegroup": 6
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{
"id": "mp-1235368",
"created_at": "2022-09-04T14:40:27.910001Z",
"structure_string": "Li1 Mn2 Fe2 P4 O16\n1.0\n10.187000 0.003189 -0.002019\n0.001853 5.913609 -0.001784\n-0.000797 -0.001486 4.940736\nLi Mn Fe P O\n1 2 2 4 16\ndirect\n0.052058 0.750089 0.073575 Li\n0.235184 0.749359 0.485124 Mn\n0.285768 0.249131 0.943008 Mn\n0.721186 0.749975 0.036280 Fe\n0.772437 0.250001 0.533947 Fe\n0.094630 0.249741 0.401737 P\n0.411533 0.750068 0.920934 P\n0.599021 0.249989 0.084161 P\n0.897526 0.749958 0.592154 P\n0.040938 0.749830 0.679146 O\n0.127791 0.250581 0.704336 O\n0.155475 0.037784 0.253813 O\n0.155891 0.461089 0.252920 O\n0.338365 0.550496 0.771537 O\n0.337183 0.950335 0.771953 O\n0.391302 0.750497 0.221722 O\n0.453527 0.249758 0.153886 O\n0.558187 0.750799 0.845225 O\n0.622816 0.250083 0.779003 O\n0.674251 0.047796 0.229143 O\n0.674025 0.452379 0.229180 O\n0.821285 0.548490 0.730267 O\n0.821336 0.951688 0.730294 O\n0.883098 0.749875 0.280771 O\n0.943938 0.250214 0.364579 O\n",
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"formula_full": "Li1 Mn2 Fe2 P4 O16",
"formula_reduced": "LiMn2Fe2(PO4)4",
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"energy": -198.22919895,
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"updated_at": "2021-11-28T01:34:59.207000Z",
"spacegroup": 6
},
{
"id": "mp-756609",
"created_at": "2022-09-04T14:40:27.917227Z",
"structure_string": "Mn1 Fe3 P4 O16\n1.0\n5.961671 0.000000 0.000000\n0.000000 4.900493 0.000000\n0.000000 0.073489 9.919276\nMn Fe P O\n1 3 4 16\ndirect\n0.000000 0.060333 0.281511 Mn\n0.000000 0.468092 0.773208 Fe\n0.500000 0.536609 0.223789 Fe\n0.500000 0.968336 0.727318 Fe\n0.500000 0.080643 0.403211 P\n0.500000 0.414849 0.902716 P\n0.000000 0.581001 0.099683 P\n0.000000 0.921297 0.596414 P\n0.500000 0.148387 0.552956 O\n0.300969 0.230103 0.328501 O\n0.699031 0.230103 0.328501 O\n0.000000 0.229250 0.617434 O\n0.000000 0.267371 0.119261 O\n0.298721 0.271950 0.827371 O\n0.701279 0.271950 0.827371 O\n0.500000 0.343705 0.052878 O\n0.000000 0.640133 0.947902 O\n0.795925 0.718617 0.171243 O\n0.204075 0.718617 0.171243 O\n0.500000 0.723355 0.880359 O\n0.500000 0.773711 0.380572 O\n0.799035 0.774812 0.670516 O\n0.200965 0.774812 0.670516 O\n0.000000 0.851967 0.445530 O\n",
"nsites": 24,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.451567590779971,
"density_atomic": 0.08281776167408347,
"volume": 289.792908125775,
"volume_molar": 7.271557016596521,
"formula_full": "Mn1 Fe3 P4 O16",
"formula_reduced": "MnFe3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -191.5957013,
"energy_per_atom": -7.983154220833334,
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"updated_at": "2021-11-28T01:35:05.310000Z",
"spacegroup": 6
},
{
"id": "mp-1175105",
"created_at": "2022-09-04T14:40:28.606491Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.907497 0.000000 0.000000\n0.000000 5.114725 0.000000\n0.000000 0.130898 14.476235\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.648402 0.165445 Li\n0.500000 0.833857 0.329863 Li\n0.000000 0.003076 0.489815 Li\n0.500000 0.166505 0.665545 Li\n0.000000 0.338415 0.841902 Li\n0.500000 0.496139 0.008259 Li\n0.500000 0.178846 0.165747 Li\n0.000000 0.015344 0.006104 Mn\n0.000000 0.666046 0.666379 Mn\n0.000000 0.317373 0.326137 Co\n0.500000 0.492966 0.496032 Co\n0.500000 0.835088 0.835818 Co\n0.000000 0.037841 0.259745 O\n0.500000 0.167808 0.412959 O\n0.000000 0.367270 0.583781 O\n0.500000 0.509398 0.739247 O\n0.000000 0.702037 0.916311 O\n0.500000 0.853208 0.074650 O\n0.000000 0.309765 0.077530 O\n0.500000 0.494837 0.256873 O\n0.000000 0.619068 0.413939 O\n0.500000 0.820427 0.593159 O\n0.000000 0.967533 0.748968 O\n0.500000 0.158751 0.925790 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.066989090558571,
"density_atomic": 0.11148438785744391,
"volume": 215.27677965715716,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -156.75750391,
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"updated_at": "2021-11-28T01:35:01.356000Z",
"spacegroup": 6
},
{
"id": "mp-1225266",
"created_at": "2022-09-04T14:40:28.571258Z",
"structure_string": "Fe9 B4 Ir3\n1.0\n6.944782 0.000000 0.000000\n0.000000 4.468563 0.000000\n0.000000 0.004200 5.439590\nFe B Ir\n9 4 3\ndirect\n0.184559 0.646455 0.324963 Fe\n0.811475 0.858794 0.818001 Fe\n0.693778 0.359242 0.676773 Fe\n0.305532 0.142715 0.178510 Fe\n0.306222 0.359242 0.676773 Fe\n0.694468 0.142715 0.178510 Fe\n0.815441 0.646455 0.324963 Fe\n0.188525 0.858794 0.818001 Fe\n0.000000 0.126034 0.472548 Fe\n0.000000 0.915555 0.118499 B\n0.000000 0.575937 0.619279 B\n0.500000 0.085550 0.883862 B\n0.500000 0.414550 0.380716 B\n0.000000 0.364687 0.972491 Ir\n0.500000 0.871456 0.525990 Ir\n0.500000 0.631821 0.030120 Ir\n",
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"elements": [
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],
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"density": 11.041873760697259,
"density_atomic": 0.09478231528060428,
"volume": 168.80786202185283,
"volume_molar": 6.353654415564099,
"formula_full": "Fe9 B4 Ir3",
"formula_reduced": "Fe9B4Ir3",
"formula_anonymous": "A3B4C9",
"energy": -132.86901653,
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"updated_at": "2021-11-28T01:35:05.833000Z",
"spacegroup": 6
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{
"id": "mp-1226426",
"created_at": "2022-09-04T14:40:28.678568Z",
"structure_string": "Cu12 Mo3 S5 O36\n1.0\n0.000000 -6.827416 0.000000\n-7.485745 0.000000 -0.001278\n-0.002498 0.000000 -13.694456\nCu Mo S O\n12 3 5 36\ndirect\n0.000284 0.499790 0.000280 Cu\n0.496097 0.998614 0.493543 Cu\n0.499716 0.499790 0.000280 Cu\n0.003903 0.998614 0.493543 Cu\n0.250000 0.823203 0.061606 Cu\n0.250000 0.342933 0.444187 Cu\n0.750000 0.173077 0.946783 Cu\n0.750000 0.675025 0.552198 Cu\n0.250000 0.656257 0.841879 Cu\n0.250000 0.153700 0.658850 Cu\n0.750000 0.345539 0.159986 Cu\n0.750000 0.821595 0.338962 Cu\n0.750000 0.750997 0.813429 Mo\n0.750000 0.251544 0.686406 Mo\n0.250000 0.252059 0.188241 Mo\n0.250000 0.167992 0.898976 S\n0.250000 0.670165 0.597820 S\n0.750000 0.833562 0.100456 S\n0.750000 0.329383 0.400188 S\n0.250000 0.740888 0.316555 S\n0.250000 0.971978 0.906662 O\n0.250000 0.472859 0.584648 O\n0.750000 0.030414 0.091084 O\n0.750000 0.526267 0.409913 O\n0.250000 0.721751 0.701998 O\n0.250000 0.232195 0.796152 O\n0.750000 0.270428 0.297051 O\n0.750000 0.771909 0.202851 O\n0.969746 0.626929 0.848548 O\n0.530455 0.126812 0.652911 O\n0.469448 0.374164 0.151174 O\n0.072384 0.850368 0.345264 O\n0.030552 0.374164 0.151174 O\n0.427616 0.850368 0.345264 O\n0.530254 0.626929 0.848548 O\n0.969545 0.126812 0.652911 O\n0.250000 0.605688 0.985222 O\n0.250000 0.111344 0.516862 O\n0.750000 0.396176 0.018798 O\n0.750000 0.893101 0.472788 O\n0.750000 0.798938 0.687619 O\n0.750000 0.299840 0.812377 O\n0.250000 0.214347 0.315588 O\n0.250000 0.702509 0.211365 O\n0.750000 0.959530 0.875121 O\n0.750000 0.460457 0.624349 O\n0.250000 0.042376 0.127641 O\n0.250000 0.569667 0.370819 O\n0.073250 0.242539 0.950214 O\n0.427994 0.747220 0.549482 O\n0.572073 0.758977 0.050193 O\n0.927009 0.254737 0.450674 O\n0.927927 0.758977 0.050193 O\n0.572991 0.254737 0.450674 O\n0.426750 0.242539 0.950214 O\n0.072006 0.747220 0.549482 O\n",
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{
"id": "mp-861753",
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"structure_string": "Li4 Ni16 P12 O48\n1.0\n6.399090 0.000000 0.000000\n0.000000 9.004887 0.000000\n0.000000 0.084709 14.530163\nLi Ni P O\n4 16 12 48\ndirect\n0.500000 0.342458 0.682893 Li\n0.000000 0.162694 0.838053 Li\n0.000000 0.158343 0.173225 Li\n0.000000 0.153999 0.509260 Li\n0.742320 0.000430 0.669212 Ni\n0.250901 0.008915 0.998859 Ni\n0.749099 0.008915 0.998859 Ni\n0.248868 0.991490 0.333893 Ni\n0.751132 0.991490 0.333893 Ni\n0.257680 0.000430 0.669212 Ni\n0.500000 0.851966 0.148917 Ni\n0.000000 0.645115 0.988349 Ni\n0.000000 0.654812 0.646010 Ni\n0.248253 0.493992 0.167928 Ni\n0.751747 0.493992 0.167928 Ni\n0.256265 0.496734 0.831233 Ni\n0.743735 0.496734 0.831233 Ni\n0.253501 0.507547 0.498045 Ni\n0.746499 0.507547 0.498045 Ni\n0.500000 0.354174 0.350273 Ni\n0.000000 0.823625 0.489380 P\n0.000000 0.820292 0.162306 P\n0.000000 0.822848 0.821555 P\n0.500000 0.672632 0.319925 P\n0.500000 0.684970 0.665475 P\n0.500000 0.680635 0.993703 P\n0.000000 0.318246 0.338929 P\n0.000000 0.324314 0.010067 P\n0.000000 0.318975 0.671832 P\n0.500000 0.175173 0.176704 P\n0.500000 0.178929 0.840719 P\n0.500000 0.176368 0.508197 P\n0.197064 0.883703 0.114107 O\n0.200947 0.876683 0.445385 O\n0.200280 0.883037 0.781299 O\n0.799720 0.883037 0.781299 O\n0.799053 0.876683 0.445385 O\n0.802936 0.883703 0.114107 O\n0.000000 0.866389 0.263550 O\n0.000000 0.868819 0.596646 O\n0.000000 0.851226 0.930830 O\n0.500000 0.849411 0.298247 O\n0.500000 0.855457 0.992846 O\n0.500000 0.854975 0.651934 O\n0.000000 0.648723 0.133889 O\n0.000000 0.645889 0.494164 O\n0.000000 0.645055 0.802586 O\n0.500000 0.635809 0.099315 O\n0.500000 0.619372 0.423103 O\n0.500000 0.621298 0.765220 O\n0.299300 0.616472 0.275314 O\n0.303130 0.621725 0.616220 O\n0.300780 0.622307 0.947530 O\n0.696870 0.621725 0.616220 O\n0.699220 0.622307 0.947530 O\n0.700700 0.616472 0.275314 O\n0.198921 0.382897 0.055035 O\n0.198014 0.381541 0.384903 O\n0.198634 0.380668 0.716667 O\n0.801079 0.382897 0.055035 O\n0.801986 0.381541 0.384903 O\n0.801366 0.380668 0.716667 O\n0.000000 0.358310 0.234562 O\n0.000000 0.372838 0.905106 O\n0.000000 0.364780 0.567142 O\n0.500000 0.348793 0.201556 O\n0.500000 0.353178 0.848466 O\n0.500000 0.354279 0.515966 O\n0.000000 0.146024 0.689454 O\n0.000000 0.148421 0.024772 O\n0.000000 0.146318 0.359629 O\n0.500000 0.134974 0.735679 O\n0.500000 0.140024 0.400900 O\n0.500000 0.127387 0.074059 O\n0.701060 0.121393 0.552893 O\n0.701491 0.115298 0.221385 O\n0.702845 0.122644 0.885514 O\n0.298509 0.115298 0.221385 O\n0.298940 0.121393 0.552893 O\n0.297155 0.122644 0.885514 O\n",
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"formula_full": "Li4 Ni16 P12 O48",
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"spacegroup": 6
},
{
"id": "mp-1227574",
"created_at": "2022-09-04T14:40:29.542935Z",
"structure_string": "Ca4 Cd3 Au5\n1.0\n4.382276 0.000000 0.000000\n0.000000 7.422106 0.000000\n0.000000 0.025667 8.834715\nCa Cd Au\n4 3 5\ndirect\n0.500000 0.542488 0.814360 Ca\n0.500000 0.036855 0.677627 Ca\n0.000000 0.464459 0.189449 Ca\n0.000000 0.948714 0.322180 Ca\n0.500000 0.142967 0.060998 Cd\n0.000000 0.362153 0.559748 Cd\n0.000000 0.858730 0.939085 Cd\n0.500000 0.749700 0.124379 Au\n0.500000 0.249076 0.372057 Au\n0.000000 0.249826 0.871222 Au\n0.000000 0.749389 0.631747 Au\n0.500000 0.645643 0.437148 Au\n",
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