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{
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{
"id": "mp-1177227",
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"structure_string": "Li4 V3 Cr3 Fe2 O16\n1.0\n-5.878598 0.000000 0.000000\n2.922235 5.140284 0.000000\n-0.032442 -0.091373 -9.590559\nLi V Cr Fe O\n4 3 3 2 16\ndirect\n0.327864 0.666652 0.109216 Li\n0.001735 0.001958 0.002817 Li\n0.999754 0.997735 0.504277 Li\n0.661429 0.337912 0.607453 Li\n0.822754 0.658390 0.284421 V\n0.173469 0.829360 0.784810 V\n0.339322 0.162481 0.286303 V\n0.661594 0.831814 0.786076 Cr\n0.168706 0.338759 0.786173 Cr\n0.831718 0.169992 0.286394 Cr\n0.339873 0.661544 0.508590 Fe\n0.680012 0.334524 0.007861 Fe\n0.674440 0.835676 0.400359 O\n0.477240 0.521869 0.659863 O\n0.323522 0.678159 0.896160 O\n0.005800 0.993562 0.691267 O\n0.000427 0.994197 0.189109 O\n0.175274 0.320489 0.397052 O\n0.465874 0.963970 0.664633 O\n0.036279 0.533796 0.664747 O\n0.838536 0.162126 0.902563 O\n0.156253 0.827274 0.394135 O\n0.960190 0.479458 0.161542 O\n0.505525 0.040570 0.164117 O\n0.666928 0.338959 0.397148 O\n0.850291 0.675260 0.894919 O\n0.527824 0.492542 0.164836 O\n0.327663 0.151273 0.895317 O\n",
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{
"id": "mp-1235332",
"created_at": "2022-09-04T14:43:14.855407Z",
"structure_string": "Li1 Ho2 Cu1 Si4 O12\n1.0\n5.005989 -0.037880 0.405146\n1.384357 6.310259 3.001999\n-0.016837 -0.000397 7.780955\nLi Ho Cu Si O\n1 2 1 4 12\ndirect\n0.893843 0.326519 0.006943 Li\n0.013314 0.785033 0.432611 Ho\n0.978152 0.220489 0.573451 Ho\n0.011385 0.949700 0.006287 Cu\n0.577755 0.594092 0.215860 Si\n0.414008 0.416272 0.782643 Si\n0.434672 0.182636 0.217459 Si\n0.550120 0.822560 0.781773 Si\n0.300728 0.756549 0.217143 O\n0.718149 0.276121 0.798960 O\n0.284736 0.332840 0.001968 O\n0.692485 0.653697 0.994558 O\n0.192009 0.438987 0.631930 O\n0.813623 0.563499 0.362116 O\n0.287902 0.994667 0.794066 O\n0.716860 0.029157 0.198757 O\n0.533815 0.347485 0.288229 O\n0.436575 0.669035 0.704095 O\n0.195865 0.088868 0.360554 O\n0.787336 0.922163 0.638930 O\n",
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"density_atomic": 0.08121761525776201,
"volume": 246.25199763038586,
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"formula_full": "Li1 Ho2 Cu1 Si4 O12",
"formula_reduced": "LiHo2Cu(SiO3)4",
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"updated_at": "2021-11-28T01:36:11.910000Z",
"spacegroup": 1
},
{
"id": "mp-772532",
"created_at": "2022-09-04T14:47:36.393811Z",
"structure_string": "Li4 V3 Cr3 Fe2 O16\n1.0\n5.865792 -0.037059 0.035237\n-2.964816 5.137127 0.000122\n0.057594 0.032374 9.585065\nLi V Cr Fe O\n4 3 3 2 16\ndirect\n0.334877 0.666922 0.890781 Li\n0.003415 0.003172 0.996237 Li\n0.993935 0.995827 0.496171 Li\n0.674419 0.337673 0.393638 Li\n0.829502 0.657883 0.715130 V\n0.659240 0.830728 0.215969 V\n0.825914 0.165630 0.713374 V\n0.171982 0.832780 0.215227 Cr\n0.172231 0.340475 0.215399 Cr\n0.339522 0.170284 0.710326 Cr\n0.325349 0.662810 0.490299 Fe\n0.658547 0.330560 0.991237 Fe\n0.151215 0.830573 0.600117 O\n0.042993 0.522010 0.339401 O\n0.354999 0.678048 0.104877 O\n0.988880 0.995109 0.310934 O\n0.995122 0.996151 0.810919 O\n0.149149 0.319890 0.601243 O\n0.496797 0.964232 0.336701 O\n0.496753 0.533548 0.336774 O\n0.325497 0.163235 0.098574 O\n0.667346 0.832492 0.604071 O\n0.526275 0.486685 0.834984 O\n0.526891 0.038052 0.834128 O\n0.676593 0.337785 0.600398 O\n0.824772 0.675708 0.105972 O\n0.963261 0.481524 0.838806 O\n0.824525 0.150515 0.106157 O\n",
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"formula_full": "Li4 V3 Cr3 Fe2 O16",
"formula_reduced": "Li4V3Cr3(FeO8)2",
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"spacegroup": 8
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{
"id": "mp-1517678",
"created_at": "2022-09-04T14:47:43.900158Z",
"structure_string": "Eu1 Zn1 Sn1 W1 O6\n1.0\n-0.000000 -4.032167 -4.032167\n4.032167 -0.000000 -4.032167\n4.032167 -4.032167 0.000000\nEu Zn Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.742029 0.257971 0.257971 O\n0.257971 0.742029 0.742029 O\n0.742029 0.257971 0.742029 O\n0.257971 0.742029 0.257971 O\n0.742029 0.742029 0.257971 O\n0.257971 0.257971 0.742029 O\n",
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"density": 7.80059000996748,
"density_atomic": 0.07627012733696642,
"volume": 131.11293174874803,
"volume_molar": 7.895805304472336,
"formula_full": "Eu1 Zn1 Sn1 W1 O6",
"formula_reduced": "EuZnSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.81615622,
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"updated_at": "2021-11-28T01:38:19.049000Z",
"spacegroup": 216
},
{
"id": "mp-1025577",
"created_at": "2022-09-04T14:43:19.807363Z",
"structure_string": "W3 Se2 S4\n1.0\n1.615745 -2.798552 0.000000\n1.615745 2.798552 0.000000\n0.000000 0.000000 29.705629\nW Se S\n3 2 4\ndirect\n0.000000 0.000000 0.115648 W\n0.000000 0.000000 0.578330 W\n0.333333 0.666667 0.346976 W\n0.333333 0.666667 0.520489 Se\n0.333333 0.666667 0.636153 Se\n0.000000 0.000000 0.399456 S\n0.333333 0.666667 0.063148 S\n0.333333 0.666667 0.168147 S\n0.000000 0.000000 0.294493 S\n",
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],
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"volume": 268.6426420546411,
"volume_molar": 17.975597828792715,
"formula_full": "W3 Se2 S4",
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"formula_anonymous": "A2B3C4",
"energy": -71.83462087000001,
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},
{
"id": "mp-1236165",
"created_at": "2022-09-04T14:45:41.208301Z",
"structure_string": "Li1 Ti1 Fe1 O4\n1.0\n5.432404 0.081736 0.043617\n2.450979 4.848758 -0.043624\n-3.918563 -2.502232 2.811292\nLi Ti Fe O\n1 1 1 4\ndirect\n0.307744 0.807744 0.500000 Li\n0.749185 0.249185 0.500000 Ti\n0.009422 0.009422 0.000000 Fe\n0.538734 0.038734 0.500000 O\n0.228139 0.228139 0.000000 O\n0.956509 0.456509 0.500000 O\n0.781697 0.781697 0.000000 O\n",
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"elements": [
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],
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"density_atomic": 0.09527748787119265,
"volume": 73.46961130485961,
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"formula_full": "Li1 Ti1 Fe1 O4",
"formula_reduced": "LiTiFeO4",
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{
"id": "mp-1207502",
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"structure_string": "Zn2 Cr5 P6 O24\n1.0\n6.385049 0.000000 0.000000\n-1.567714 7.826394 0.000000\n-2.930491 -3.145087 8.401076\nZn Cr P O\n2 5 6 24\ndirect\n0.291665 0.315313 0.795240 Zn\n0.708335 0.684687 0.204760 Zn\n0.049059 0.216673 0.023621 Cr\n0.950941 0.783327 0.976379 Cr\n0.000000 0.500000 0.500000 Cr\n0.619405 0.042907 0.390679 Cr\n0.380595 0.957093 0.609321 Cr\n0.225385 0.647871 0.265167 P\n0.774615 0.352129 0.734833 P\n0.604805 0.265351 0.130863 P\n0.395195 0.734649 0.869137 P\n0.093763 0.094562 0.333201 P\n0.906237 0.905438 0.666799 P\n0.119582 0.034538 0.659684 O\n0.880418 0.965462 0.340316 O\n0.070971 0.048328 0.155567 O\n0.929029 0.951672 0.844433 O\n0.314523 0.042879 0.418736 O\n0.685477 0.957121 0.581264 O\n0.208176 0.447983 0.203391 O\n0.791824 0.552017 0.796609 O\n0.119027 0.290363 0.415969 O\n0.880973 0.709637 0.584031 O\n0.455426 0.766464 0.268689 O\n0.544574 0.233536 0.731311 O\n0.224564 0.701376 0.437823 O\n0.775436 0.298624 0.562177 O\n0.553169 0.133147 0.215600 O\n0.446831 0.866853 0.784400 O\n0.014073 0.687606 0.156362 O\n0.985927 0.312394 0.843638 O\n0.750631 0.213895 0.035179 O\n0.249369 0.786105 0.964821 O\n0.367713 0.257950 0.005563 O\n0.632287 0.742050 0.994437 O\n0.722116 0.462941 0.256783 O\n0.277884 0.537059 0.743217 O\n",
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{
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"structure_string": "Fe10 B12 O36\n1.0\n3.912037 0.000000 0.000000\n0.000000 11.969284 0.000000\n0.000000 0.000000 15.932559\nFe B O\n10 12 36\ndirect\n0.000000 0.370111 0.616134 Fe\n0.000000 0.370111 0.383866 Fe\n0.500000 0.629889 0.883866 Fe\n0.500000 0.629889 0.116134 Fe\n0.000000 0.446743 0.809671 Fe\n0.000000 0.446743 0.190329 Fe\n0.500000 0.553257 0.690329 Fe\n0.500000 0.553257 0.309671 Fe\n0.000000 0.490958 0.000000 Fe\n0.500000 0.509042 0.500000 Fe\n0.000000 0.120744 0.625185 B\n0.000000 0.120744 0.374815 B\n0.500000 0.879256 0.874815 B\n0.500000 0.879256 0.125185 B\n0.000000 0.201574 0.767493 B\n0.000000 0.201574 0.232507 B\n0.500000 0.798426 0.732507 B\n0.500000 0.798426 0.267493 B\n0.000000 0.245819 0.922610 B\n0.000000 0.245819 0.077390 B\n0.500000 0.754181 0.577390 B\n0.500000 0.754181 0.422610 B\n0.500000 0.543573 0.000000 O\n0.000000 0.456427 0.500000 O\n0.500000 0.481598 0.807164 O\n0.500000 0.481598 0.192836 O\n0.000000 0.518402 0.692836 O\n0.000000 0.518402 0.307164 O\n0.500000 0.415618 0.609813 O\n0.500000 0.415618 0.390187 O\n0.000000 0.584382 0.890187 O\n0.000000 0.584382 0.109813 O\n0.000000 0.361104 0.915793 O\n0.000000 0.361104 0.084207 O\n0.500000 0.638896 0.584207 O\n0.500000 0.638896 0.415793 O\n0.000000 0.309866 0.738257 O\n0.000000 0.309866 0.261743 O\n0.500000 0.690134 0.761743 O\n0.500000 0.690134 0.238257 O\n0.000000 0.218242 0.581290 O\n0.000000 0.218242 0.418710 O\n0.500000 0.781758 0.918710 O\n0.500000 0.781758 0.081290 O\n0.000000 0.195161 0.000000 O\n0.500000 0.804839 0.500000 O\n0.000000 0.113705 0.712439 O\n0.000000 0.113705 0.287561 O\n0.500000 0.886295 0.787561 O\n0.500000 0.886295 0.212439 O\n0.000000 0.178609 0.852322 O\n0.000000 0.178609 0.147678 O\n0.500000 0.821391 0.647678 O\n0.500000 0.821391 0.352322 O\n0.000000 0.020015 0.584265 O\n0.000000 0.020015 0.415735 O\n0.500000 0.979985 0.915735 O\n0.500000 0.979985 0.084265 O\n",
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{
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{
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"formula_full": "Li4 V6 O12",
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{
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"structure_string": "Na1 Fe9 Si6 B3 H2 O31\n1.0\n9.008293 0.044328 -3.922704\n-6.009844 6.669462 -3.938725\n0.013085 0.005538 9.806475\nNa Fe Si B H O\n1 9 6 3 2 31\ndirect\n0.239083 0.236838 0.247290 Na\n0.352799 0.566467 0.905168 Fe\n0.351357 0.914388 0.579710 Fe\n0.585636 0.763745 0.586965 Fe\n0.577205 0.577305 0.767825 Fe\n0.578462 0.912718 0.349328 Fe\n0.567433 0.354591 0.907863 Fe\n0.763485 0.578738 0.581371 Fe\n0.914649 0.354840 0.581031 Fe\n0.909825 0.576876 0.349010 Fe\n0.186907 0.996036 0.810992 Si\n0.191570 0.811750 0.999624 Si\n0.813367 0.000237 0.187848 Si\n0.810721 0.189743 0.997808 Si\n0.996782 0.186388 0.811364 Si\n0.000590 0.814537 0.187987 Si\n0.237735 0.566745 0.566016 B\n0.563208 0.566596 0.240599 B\n0.565383 0.238367 0.567492 B\n0.261565 0.641795 0.260666 H\n0.645947 0.255978 0.255495 H\n0.267054 0.991488 0.992247 O\n0.077409 0.796020 0.356212 O\n0.076003 0.354354 0.794017 O\n0.174643 0.505388 0.648722 O\n0.174399 0.648460 0.501185 O\n0.157597 0.157449 0.884448 O\n0.165866 0.887674 0.164075 O\n0.600152 0.782318 0.977951 O\n0.600057 0.977876 0.776216 O\n0.400564 0.399896 0.785067 O\n0.387284 0.774013 0.387553 O\n0.366420 0.551296 0.551355 O\n0.360924 0.796429 0.079336 O\n0.357438 0.076762 0.796813 O\n0.782291 0.601772 0.978098 O\n0.774609 0.976035 0.601004 O\n0.760935 0.773121 0.778109 O\n0.506876 0.173594 0.651269 O\n0.505209 0.650977 0.175949 O\n0.546141 0.364818 0.553114 O\n0.540140 0.550103 0.364140 O\n0.645833 0.501922 0.178097 O\n0.647775 0.175505 0.502227 O\n0.979684 0.776101 0.598904 O\n0.983862 0.599218 0.781705 O\n0.778569 0.381151 0.381444 O\n0.991169 0.267788 0.992244 O\n0.991324 0.992236 0.259322 O\n0.797097 0.077272 0.358253 O\n0.792227 0.357501 0.075148 O\n0.884841 0.164885 0.162423 O\n",
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],
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"density": 3.432135325762099,
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"volume": 592.4571954097074,
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"formula_full": "Na1 Fe9 Si6 B3 H2 O31",
"formula_reduced": "NaFe9Si6B3H2O31",
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{
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"created_at": "2022-09-04T14:45:19.078185Z",
"structure_string": "La8 Ni4 Ir4 O24\n1.0\n-0.000276 5.780248 0.001114\n-5.536765 0.001795 7.923384\n5.565411 0.001232 7.944488\nLa Ni Ir O\n8 4 4 24\ndirect\n0.557366 0.869195 0.382093 La\n0.558027 0.367920 0.882455 La\n0.057773 0.631990 0.617287 La\n0.057137 0.130569 0.117657 La\n0.942570 0.367990 0.383242 La\n0.942472 0.869420 0.881876 La\n0.442277 0.130716 0.618447 La\n0.442326 0.632262 0.116954 La\n0.000042 0.499959 0.000054 Ni\n0.499671 0.499927 0.499865 Ni\n0.000035 0.000021 0.499910 Ni\n0.500019 0.000095 0.000047 Ni\n0.999596 0.749114 0.250269 Ir\n0.000378 0.250853 0.749768 Ir\n0.499623 0.250840 0.249781 Ir\n0.500388 0.749163 0.750226 Ir\n0.524642 0.918598 0.829367 O\n0.525718 0.420587 0.327676 O\n0.024600 0.081044 0.670776 O\n0.025858 0.579346 0.172272 O\n0.475252 0.081191 0.170882 O\n0.474348 0.579700 0.671954 O\n0.975328 0.918872 0.329130 O\n0.974248 0.420650 0.827957 O\n0.792692 0.823035 0.628661 O\n0.793906 0.321754 0.128487 O\n0.293952 0.678271 0.371280 O\n0.293123 0.176950 0.871188 O\n0.207393 0.176932 0.371548 O\n0.206071 0.678220 0.871356 O\n0.705646 0.321788 0.628706 O\n0.707295 0.823073 0.128789 O\n0.200068 0.375189 0.576190 O\n0.199930 0.873996 0.077730 O\n0.699910 0.126213 0.422220 O\n0.699837 0.625172 0.923615 O\n0.800302 0.624932 0.423579 O\n0.799737 0.125833 0.922519 O\n0.299948 0.873806 0.577702 O\n0.300496 0.374815 0.076486 O\n",
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"volume": 509.1453308632433,
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"formula_full": "La8 Ni4 Ir4 O24",
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}
]
}