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{
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"structure_string": "Bi12 P4 O30\n1.0\n2.775668 7.394891 0.000000\n-2.775668 7.394891 0.000000\n0.000000 3.904997 16.852220\nBi P O\n12 4 30\ndirect\n0.461132 0.110375 0.381453 Bi\n0.122031 0.733865 0.917131 Bi\n0.217370 0.832077 0.596023 Bi\n0.707027 0.215896 0.745811 Bi\n0.367994 0.927157 0.761737 Bi\n0.072843 0.632006 0.238263 Bi\n0.889625 0.538868 0.618547 Bi\n0.167923 0.782630 0.403977 Bi\n0.795805 0.407090 0.913913 Bi\n0.784104 0.292973 0.254189 Bi\n0.592910 0.204195 0.086087 Bi\n0.266135 0.877969 0.082869 Bi\n0.467039 0.108384 0.905551 P\n0.891616 0.532961 0.094449 P\n0.778229 0.506360 0.425220 P\n0.493640 0.221771 0.574780 P\n0.466833 0.596651 0.837817 O\n0.183467 0.963572 0.294879 O\n0.351600 0.207902 0.648459 O\n0.631018 0.681163 0.495356 O\n0.318837 0.368982 0.504644 O\n0.938111 0.061889 0.000000 O\n0.971690 0.081934 0.834167 O\n0.055812 0.275919 0.150069 O\n0.302502 0.499981 0.335417 O\n0.053858 0.236773 0.444113 O\n0.763227 0.946142 0.555887 O\n0.007150 0.178265 0.664933 O\n0.387009 0.196477 0.256249 O\n0.625762 0.469304 0.403531 O\n0.803523 0.612991 0.743751 O\n0.530696 0.374238 0.596469 O\n0.821735 0.992850 0.335067 O\n0.403349 0.533167 0.162183 O\n0.036428 0.816533 0.705121 O\n0.918066 0.028310 0.165833 O\n0.890802 0.484344 0.014397 O\n0.451956 0.548044 0.000000 O\n0.381286 0.980507 0.911689 O\n0.619618 0.742830 0.136196 O\n0.019493 0.618714 0.088311 O\n0.515656 0.109198 0.985603 O\n0.792098 0.648400 0.351541 O\n0.257170 0.380382 0.863804 O\n0.724081 0.944188 0.849931 O\n0.500019 0.697498 0.664583 O\n",
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{
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"structure_string": "V6 Ag3 N9\n1.0\n2.949293 0.000000 0.000000\n-1.474646 2.554163 0.000000\n0.000000 0.000000 26.202222\nV Ag N\n6 3 9\ndirect\n0.765150 0.710169 0.213753 V\n0.945020 0.234850 0.880419 V\n0.289831 0.054980 0.547086 V\n0.234850 0.945020 0.119581 V\n0.710169 0.765150 0.786247 V\n0.054980 0.289831 0.452914 V\n0.000000 0.362179 0.666667 Ag\n0.362179 0.000000 0.333333 Ag\n0.637821 0.637821 0.000000 Ag\n0.000000 0.327034 0.166667 N\n0.327034 0.000000 0.833333 N\n0.672966 0.672966 0.500000 N\n0.355220 0.989426 0.415080 N\n0.634207 0.644780 0.081746 N\n0.010574 0.365793 0.748413 N\n0.644780 0.634207 0.918254 N\n0.989426 0.355220 0.584920 N\n0.365793 0.010574 0.251587 N\n",
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"elements": [
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"formula_full": "V6 Ag3 N9",
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{
"id": "mp-1183747",
"created_at": "2022-09-04T14:43:53.463629Z",
"structure_string": "Ce2 Sn1 Hg1\n1.0\n0.000000 3.856058 3.856058\n3.856058 0.000000 3.856058\n3.856058 3.856058 0.000000\nCe Sn Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Hg\n",
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],
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"formula_full": "Ce2 Sn1 Hg1",
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},
{
"id": "mp-1208477",
"created_at": "2022-09-04T14:43:54.777771Z",
"structure_string": "W1 N6\n1.0\n-4.697741 -8.136726 0.000000\n-7.203983 9.583706 0.000000\n0.000000 0.000000 -63.419834\nW N\n1 6\ndirect\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.823001 N\n0.000000 0.000000 0.176999 N\n0.842345 0.809065 0.000000 N\n0.157655 0.190935 0.000000 N\n0.033281 0.190935 0.000000 N\n0.966719 0.809065 0.000000 N\n",
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"elements": [
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"volume": 6572.743086266201,
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"spacegroup": 65
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{
"id": "mp-757146",
"created_at": "2022-09-04T14:43:42.334663Z",
"structure_string": "Li12 Mn2 Fe2 P4 C4 O28\n1.0\n0.503792 5.019288 6.501433\n-0.503122 -5.019572 6.501664\n8.099138 -4.841974 0.000498\nLi Mn Fe P C O\n12 2 2 4 4 28\ndirect\n0.578571 0.671374 0.103486 Li\n0.078699 0.171479 0.103482 Li\n0.919693 0.830280 0.894610 Li\n0.419721 0.330363 0.894557 Li\n0.280729 0.735578 0.271341 Li\n0.780880 0.235622 0.271389 Li\n0.514406 0.969103 0.271490 Li\n0.014473 0.469214 0.271434 Li\n0.988408 0.532548 0.728579 Li\n0.488448 0.032528 0.728528 Li\n0.217235 0.761530 0.728365 Li\n0.717382 0.261480 0.728398 Li\n0.565332 0.684559 0.662298 Mn\n0.065365 0.184687 0.662318 Mn\n0.435137 0.314893 0.332231 Fe\n0.935022 0.814976 0.332066 Fe\n0.697150 0.552802 0.408263 P\n0.197163 0.052826 0.408244 P\n0.801089 0.948872 0.590455 P\n0.301011 0.448939 0.590446 P\n0.726631 0.023459 0.039079 C\n0.226586 0.523446 0.039070 C\n0.775574 0.474486 0.963563 C\n0.275563 0.974502 0.963540 C\n0.862323 0.887671 0.062409 O\n0.362307 0.387691 0.062421 O\n0.381149 0.868894 0.104086 O\n0.881250 0.368970 0.104103 O\n0.699001 0.051157 0.163034 O\n0.199011 0.551074 0.163069 O\n0.671925 0.078055 0.427470 O\n0.171848 0.578131 0.427488 O\n0.549323 0.700597 0.424433 O\n0.049382 0.200672 0.424408 O\n0.947836 0.802121 0.571261 O\n0.447713 0.302196 0.571197 O\n0.824169 0.425721 0.572816 O\n0.324169 0.925726 0.572792 O\n0.805301 0.444832 0.841064 O\n0.305291 0.944862 0.841042 O\n0.120242 0.629767 0.899259 O\n0.620368 0.129749 0.899253 O\n0.639776 0.610084 0.939569 O\n0.139820 0.110156 0.939552 O\n0.608042 0.454839 0.306444 O\n0.107988 0.954930 0.306397 O\n0.795117 0.641976 0.306479 O\n0.295202 0.141934 0.306481 O\n0.890437 0.044706 0.694060 O\n0.390375 0.544763 0.694051 O\n0.705226 0.859554 0.694079 O\n0.205139 0.359626 0.694049 O\n",
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"P",
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"density_atomic": 0.09280516932140091,
"volume": 560.3136159357103,
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"formula_full": "Li12 Mn2 Fe2 P4 C4 O28",
"formula_reduced": "Li6MnFeP2(CO7)2",
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"energy": -379.04864974,
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"spacegroup": 6
},
{
"id": "mp-542856",
"created_at": "2022-09-04T14:43:42.345593Z",
"structure_string": "Ce2 Ni2 Sn2 H4\n1.0\n2.184817 -3.784215 0.000000\n2.184817 3.784215 0.000000\n0.000000 0.000000 8.364009\nCe Ni Sn H\n2 2 2 4\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.250000 Ni\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.333333 0.666667 0.443395 H\n0.666667 0.333333 0.556605 H\n0.333333 0.666667 0.056605 H\n0.666667 0.333333 0.943395 H\n",
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"energy": -51.02924356,
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{
"id": "mp-1225462",
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"structure_string": "Er2 Mn2 Fe2\n1.0\n-2.541399 2.564380 3.611473\n2.541399 -2.564380 3.611473\n2.541399 2.564380 -3.611473\nEr Mn Fe\n2 2 2\ndirect\n0.125826 0.875826 0.250000 Er\n0.874174 0.124174 0.750000 Er\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n",
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{
"id": "mp-757498",
"created_at": "2022-09-04T14:43:42.377133Z",
"structure_string": "Li16 V6 P16 O58\n1.0\n-9.876409 0.000000 0.000000\n4.918531 8.571596 0.000000\n-0.071742 -0.131571 -13.830029\nLi V P O\n16 6 16 58\ndirect\n0.665698 0.763325 0.062344 Li\n0.667358 0.903735 0.566795 Li\n0.235314 0.326802 0.564693 Li\n0.336276 0.668494 0.382397 Li\n0.334016 0.665210 0.879140 Li\n0.096989 0.331612 0.063687 Li\n0.229837 0.904083 0.061467 Li\n0.897935 0.235909 0.439799 Li\n0.093480 0.765047 0.564529 Li\n0.903172 0.675754 0.935000 Li\n0.668462 0.326787 0.115147 Li\n0.764209 0.662895 0.439315 Li\n0.340167 0.103157 0.438631 Li\n0.330336 0.234659 0.936411 Li\n0.952117 0.018270 0.989662 Li\n0.993456 0.003381 0.502965 Li\n0.999580 0.434634 0.250991 V\n0.000701 0.563401 0.749258 V\n0.567259 0.004758 0.752860 V\n0.436431 0.999570 0.248598 V\n0.566142 0.565363 0.250044 V\n0.437385 0.436337 0.746167 V\n0.682788 0.777446 0.842347 P\n0.684911 0.912565 0.347674 P\n0.227336 0.317302 0.344947 P\n0.334276 0.664893 0.123784 P\n0.336409 0.669348 0.625886 P\n0.093590 0.315241 0.845450 P\n0.914997 0.223077 0.659206 P\n0.226415 0.911543 0.842459 P\n0.777961 0.085345 0.158972 P\n0.090130 0.774215 0.342592 P\n0.909108 0.680230 0.154332 P\n0.666718 0.334507 0.374818 P\n0.662482 0.333849 0.873125 P\n0.775307 0.688898 0.656236 P\n0.312694 0.083696 0.655454 P\n0.318437 0.227757 0.156133 P\n0.779305 0.781616 0.567201 O\n0.671099 0.751540 0.345756 O\n0.782252 0.986002 0.078171 O\n0.660756 0.920127 0.842121 O\n0.522169 0.629535 0.832469 O\n0.484641 0.673223 0.164241 O\n0.370914 0.481517 0.333683 O\n0.230781 0.231881 0.068401 O\n0.257595 0.333651 0.840391 O\n0.488617 0.813267 0.669601 O\n0.519659 0.894310 0.332549 O\n0.324493 0.514738 0.661768 O\n0.337107 0.670084 0.015336 O\n0.347232 0.676876 0.516428 O\n0.187454 0.516509 0.161808 O\n0.371755 0.890996 0.828631 O\n0.330563 0.815766 0.166324 O\n0.078311 0.329185 0.346204 O\n0.000582 0.206146 0.753485 O\n0.001713 0.212933 0.569343 O\n0.012155 0.229078 0.936308 O\n0.108850 0.477426 0.834284 O\n0.191659 0.678848 0.662070 O\n0.919745 0.250079 0.157020 O\n0.112791 0.631232 0.333268 O\n0.253198 0.923562 0.341460 O\n0.792037 0.010361 0.258990 O\n0.768234 0.002462 0.438361 O\n0.218045 0.995221 0.566281 O\n0.749185 0.079005 0.660164 O\n0.911593 0.374466 0.666757 O\n0.079602 0.749881 0.844156 O\n0.811766 0.326407 0.337382 O\n0.887671 0.515598 0.166750 O\n0.002742 0.765733 0.066116 O\n0.998351 0.772731 0.430983 O\n0.001166 0.784709 0.248483 O\n0.919075 0.668720 0.656860 O\n0.660638 0.185541 0.824666 O\n0.625918 0.097163 0.166316 O\n0.812813 0.482201 0.839947 O\n0.652199 0.320713 0.981656 O\n0.651811 0.326938 0.482366 O\n0.672539 0.483638 0.333661 O\n0.465373 0.080363 0.665130 O\n0.515612 0.182742 0.327530 O\n0.749393 0.670546 0.155252 O\n0.791495 0.794085 0.750770 O\n0.773536 0.778689 0.931943 O\n0.623602 0.534062 0.665359 O\n0.514561 0.329916 0.833652 O\n0.483266 0.369550 0.167098 O\n0.331551 0.077551 0.156780 O\n0.236945 0.004891 0.932614 O\n0.208609 0.999613 0.750587 O\n0.334921 0.248111 0.654967 O\n0.232605 0.227961 0.432282 O\n0.215557 0.214763 0.250241 O\n",
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"formula_full": "Li16 V6 P16 O58",
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{
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{
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"structure_string": "Ba2 Y1 Tl1 Fe2 O7\n1.0\n3.965402 0.000000 0.000000\n0.000000 3.965402 0.000000\n0.000000 0.000000 12.960033\nBa Y Tl Fe O\n2 1 1 2 7\ndirect\n0.000000 0.000000 0.200766 Ba\n0.000000 0.000000 0.799234 Ba\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.371908 Fe\n0.500000 0.500000 0.628092 Fe\n0.500000 0.500000 0.166540 O\n0.500000 0.000000 0.389293 O\n0.000000 0.500000 0.389293 O\n0.000000 0.500000 0.610707 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.610707 O\n0.500000 0.500000 0.833460 O\n",
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"density_atomic": 0.06379149824074215,
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"volume_molar": 9.440350087519652,
"formula_full": "Ba2 Y1 Tl1 Fe2 O7",
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{
"id": "mp-1182701",
"created_at": "2022-09-04T14:43:42.874423Z",
"structure_string": "Hg32 Br12 O16\n1.0\n6.469651 0.000000 0.000000\n0.000000 7.326475 0.000000\n0.000000 4.124411 43.410932\nHg Br O\n32 12 16\ndirect\n0.874820 0.362049 0.720891 Hg\n0.298409 0.802252 0.693793 Hg\n0.587893 0.259202 0.884046 Hg\n0.013868 0.113538 0.668492 Hg\n0.374820 0.637951 0.779109 Hg\n0.924791 0.993120 0.151262 Hg\n0.270460 0.300318 0.622855 Hg\n0.912107 0.259202 0.384046 Hg\n0.075209 0.006880 0.848738 Hg\n0.412107 0.740798 0.115954 Hg\n0.729540 0.699682 0.377145 Hg\n0.486132 0.113538 0.168492 Hg\n0.513868 0.886462 0.831508 Hg\n0.424791 0.006880 0.348738 Hg\n0.689891 0.042270 0.991225 Hg\n0.810109 0.042270 0.491225 Hg\n0.230876 0.109331 0.265884 Hg\n0.769124 0.890669 0.734116 Hg\n0.310109 0.957730 0.008775 Hg\n0.798409 0.197748 0.806207 Hg\n0.575209 0.993120 0.651262 Hg\n0.087893 0.740798 0.615954 Hg\n0.625180 0.362049 0.220891 Hg\n0.701591 0.197748 0.306207 Hg\n0.269124 0.109331 0.765884 Hg\n0.730876 0.890669 0.234116 Hg\n0.986132 0.886462 0.331508 Hg\n0.189891 0.957730 0.508775 Hg\n0.770460 0.699682 0.877145 Hg\n0.201591 0.802252 0.193793 Hg\n0.229540 0.300318 0.122855 Hg\n0.125180 0.637951 0.279109 Hg\n0.268359 0.801931 0.409825 Br\n0.493781 0.179641 0.463040 Br\n0.626977 0.589598 0.280314 Br\n0.006219 0.179641 0.963040 Br\n0.231641 0.801931 0.909825 Br\n0.506219 0.820359 0.536960 Br\n0.731641 0.198069 0.590175 Br\n0.126977 0.410402 0.219686 Br\n0.373023 0.410402 0.719686 Br\n0.993781 0.820359 0.036960 Br\n0.768359 0.198069 0.090175 Br\n0.873023 0.589598 0.780314 Br\n0.083474 0.863490 0.245720 O\n0.010750 0.654708 0.915617 O\n0.830847 0.581727 0.686468 O\n0.169153 0.418273 0.313532 O\n0.078414 0.256141 0.305213 O\n0.916526 0.136510 0.754280 O\n0.510750 0.345292 0.584383 O\n0.669153 0.581727 0.186468 O\n0.330847 0.418273 0.813532 O\n0.921586 0.743859 0.694787 O\n0.989250 0.345292 0.084383 O\n0.578414 0.743859 0.194787 O\n0.583474 0.136510 0.254280 O\n0.416526 0.863490 0.745720 O\n0.421586 0.256141 0.805213 O\n0.489250 0.654708 0.415617 O\n",
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"elements": [
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],
"chemical_system": "Br-Hg-O",
"density": 6.160418226702682,
"density_atomic": 0.02915924096531546,
"volume": 2057.6667297811086,
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"formula_full": "Hg32 Br12 O16",
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"spacegroup": 14
}
]
}