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{
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{
"id": "mp-1046211",
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"structure_string": "Sr4 Cu4 Sn2 O14\n1.0\n-2.586849 2.599757 13.108323\n2.586849 -2.599757 13.108323\n2.586849 2.599757 -13.108323\nSr Cu Sn O\n4 4 2 14\ndirect\n0.636790 0.619231 0.973731 Sr\n0.363210 0.336940 0.982441 Sr\n0.145500 0.119231 0.982441 Sr\n0.854500 0.836940 0.973731 Sr\n0.561521 0.038290 0.479783 Cu\n0.438479 0.918263 0.476769 Cu\n0.058507 0.538290 0.476769 Cu\n0.941493 0.418263 0.479783 Cu\n0.205403 0.776926 0.482328 Sn\n0.794597 0.276926 0.571523 Sn\n0.819982 0.674258 0.994240 O\n0.180018 0.174258 0.854275 O\n0.325870 0.303725 0.479513 O\n0.674130 0.153643 0.977855 O\n0.324213 0.803725 0.977855 O\n0.675787 0.653643 0.479513 O\n0.825828 0.803821 0.477514 O\n0.174172 0.651686 0.977993 O\n0.826307 0.303821 0.977993 O\n0.173693 0.151686 0.477514 O\n0.204189 0.639228 0.487087 O\n0.795811 0.282897 0.435038 O\n0.652141 0.139228 0.435038 O\n0.347859 0.782897 0.487087 O\n",
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{
"id": "mp-558660",
"created_at": "2022-09-04T14:42:02.964340Z",
"structure_string": "Mg8 Bi4 P4 O24\n1.0\n5.337259 0.000000 0.000000\n0.000000 7.902161 0.000000\n0.000000 0.000000 12.114723\nMg Bi P O\n8 4 4 24\ndirect\n0.750000 0.805808 0.599750 Mg\n0.750000 0.301603 0.095343 Mg\n0.750000 0.198397 0.595343 Mg\n0.250000 0.305808 0.900250 Mg\n0.250000 0.801603 0.404657 Mg\n0.250000 0.698397 0.904657 Mg\n0.250000 0.194192 0.400250 Mg\n0.750000 0.694192 0.099750 Mg\n0.250000 0.493493 0.596001 Bi\n0.250000 0.006507 0.096001 Bi\n0.750000 0.506507 0.403999 Bi\n0.750000 0.993493 0.903999 Bi\n0.750000 0.509548 0.801475 P\n0.250000 0.009548 0.698525 P\n0.250000 0.490452 0.198525 P\n0.750000 0.990452 0.301475 P\n0.499313 0.327070 0.496719 O\n0.500687 0.672930 0.503281 O\n0.000687 0.327070 0.496719 O\n0.007546 0.001988 0.625069 O\n0.992454 0.501988 0.874931 O\n0.250000 0.858452 0.778258 O\n0.750000 0.819803 0.240250 O\n0.750000 0.141548 0.221742 O\n0.250000 0.319803 0.259750 O\n0.250000 0.641548 0.278258 O\n0.492454 0.498012 0.125069 O\n0.999313 0.827070 0.003281 O\n0.999313 0.672930 0.503281 O\n0.007546 0.498012 0.125069 O\n0.000687 0.172930 0.996719 O\n0.507546 0.998012 0.374931 O\n0.250000 0.180197 0.759750 O\n0.750000 0.680197 0.740250 O\n0.499313 0.172930 0.996719 O\n0.492454 0.001988 0.625069 O\n0.992454 0.998012 0.374931 O\n0.750000 0.358452 0.721742 O\n0.507546 0.501988 0.874931 O\n0.500687 0.827070 0.003281 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.999150276104506,
"density_atomic": 0.07828568404655609,
"volume": 510.9491024720715,
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"formula_full": "Mg8 Bi4 P4 O24",
"formula_reduced": "Mg2BiPO6",
"formula_anonymous": "ABC2D6",
"energy": -277.43781981,
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"spacegroup": 62
},
{
"id": "mp-1216496",
"created_at": "2022-09-04T14:42:02.975228Z",
"structure_string": "V18 Ga4 Sn2\n1.0\n4.855489 0.000000 0.000000\n0.000000 4.876257 0.000000\n0.000000 0.000000 14.427437\nV Ga Sn\n18 4 2\ndirect\n0.500000 0.000000 0.241590 V\n0.500000 0.000000 0.580461 V\n0.500000 0.000000 0.919219 V\n0.762023 0.500000 0.000000 V\n0.739447 0.500000 0.332709 V\n0.739447 0.500000 0.667291 V\n0.000000 0.740817 0.160280 V\n0.000000 0.739288 0.500000 V\n0.000000 0.740817 0.839720 V\n0.500000 0.000000 0.080781 V\n0.500000 0.000000 0.419539 V\n0.500000 0.000000 0.758410 V\n0.237977 0.500000 0.000000 V\n0.260553 0.500000 0.332709 V\n0.260553 0.500000 0.667291 V\n0.000000 0.259183 0.160280 V\n0.000000 0.260712 0.500000 V\n0.000000 0.259183 0.839720 V\n0.500000 0.500000 0.165804 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.834196 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.329961 Sn\n0.000000 0.000000 0.670039 Sn\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.967308281565659,
"density_atomic": 0.07025908568553531,
"volume": 341.59283124489957,
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"formula_full": "V18 Ga4 Sn2",
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"formula_anonymous": "AB2C9",
"energy": -186.69371635,
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},
{
"id": "mp-758440",
"created_at": "2022-09-04T14:42:02.877510Z",
"structure_string": "Li11 V16 O32\n1.0\n8.477933 0.000000 0.000000\n-0.192912 8.513282 0.000000\n-4.146799 -4.237138 8.507724\nLi V O\n11 16 32\ndirect\n0.610686 0.912030 0.286113 Li\n0.426153 0.935798 0.619206 Li\n0.686593 0.667572 0.112628 Li\n0.718467 0.846919 0.819466 Li\n0.058630 0.566268 0.381160 Li\n0.877501 0.607636 0.740678 Li\n0.145113 0.260056 0.170247 Li\n0.762984 0.264794 0.509298 Li\n0.388326 0.117589 0.263697 Li\n0.125404 0.370380 0.742988 Li\n0.278800 0.272001 0.957661 Li\n0.250853 0.742205 0.996765 V\n0.010935 0.992578 0.503451 V\n0.110072 0.863966 0.242559 V\n0.750265 0.746564 0.499691 V\n0.370570 0.623850 0.250118 V\n0.127613 0.878391 0.756051 V\n0.988578 0.498123 0.997018 V\n0.377234 0.624111 0.753436 V\n0.741628 0.251972 0.998684 V\n0.488792 0.502273 0.498175 V\n0.629532 0.378927 0.254904 V\n0.247737 0.249228 0.500314 V\n0.875211 0.124585 0.254397 V\n0.613408 0.366255 0.744842 V\n0.505910 0.000688 0.005045 V\n0.867017 0.120935 0.745326 V\n0.883970 0.888676 0.264420 O\n0.009943 0.719818 0.995166 O\n0.774567 0.992267 0.507171 O\n0.346954 0.858431 0.223508 O\n0.880269 0.869877 0.737016 O\n0.237593 0.512887 0.007202 O\n0.005657 0.772539 0.519121 O\n0.120363 0.620535 0.230406 O\n0.377522 0.870456 0.771201 O\n0.272023 0.984476 0.998179 O\n0.494216 0.725124 0.486931 O\n0.613175 0.629858 0.262529 O\n0.725324 0.503830 0.494209 O\n0.389197 0.382082 0.261226 O\n0.484718 0.758140 0.997768 O\n0.139914 0.640570 0.776502 O\n0.270168 0.502538 0.512293 O\n0.860822 0.353616 0.238818 O\n0.611714 0.601217 0.730255 O\n0.514021 0.239338 0.019400 O\n0.489967 0.269352 0.501662 O\n0.625055 0.125879 0.245387 O\n0.369200 0.382533 0.735436 O\n0.731833 0.013097 0.013044 O\n0.752979 0.480232 0.983853 O\n0.003538 0.225657 0.494674 O\n0.125799 0.113290 0.264125 O\n0.865469 0.371143 0.755594 O\n0.638321 0.133363 0.760471 O\n0.222648 0.995563 0.486574 O\n0.984207 0.266429 0.985451 O\n0.104413 0.114879 0.739510 O\n",
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],
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"formula_full": "Li11 V16 O32",
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"energy": -471.18571621,
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"spacegroup": 1
},
{
"id": "mp-1101003",
"created_at": "2022-09-04T14:42:02.906080Z",
"structure_string": "V18 Cu2 O45\n1.0\n7.244079 0.831658 15.328375\n3.324274 7.973249 3.315400\n-3.045239 1.708025 14.101193\nV Cu O\n18 2 45\ndirect\n0.281659 0.105084 0.110957 V\n0.071617 0.783124 0.092823 V\n0.061514 0.404933 0.541119 V\n0.570191 0.211009 0.075552 V\n0.242158 0.615601 0.431046 V\n0.506741 0.740215 0.090873 V\n0.173076 0.247310 0.892216 V\n0.378931 0.398907 0.554482 V\n0.051702 0.878932 0.890699 V\n0.946192 0.171889 0.119688 V\n0.561454 0.617928 0.438066 V\n0.850618 0.708209 0.115531 V\n0.499731 0.269101 0.904482 V\n0.699690 0.415078 0.564660 V\n0.358487 0.820775 0.914398 V\n0.906101 0.610351 0.433892 V\n0.846396 0.259552 0.897179 V\n0.776130 0.775053 0.947576 V\n0.554062 0.007864 0.395147 Cu\n0.764791 0.996882 0.596126 Cu\n0.028659 0.981100 0.994942 O\n0.048857 0.268640 0.087764 O\n0.011660 0.704168 0.031454 O\n0.301209 0.995219 0.018082 O\n0.118101 0.187963 0.273760 O\n0.033067 0.624103 0.233485 O\n0.996374 0.950455 0.195389 O\n0.188369 0.221238 0.459685 O\n0.464271 0.285972 0.055505 O\n0.130248 0.560301 0.469042 O\n0.357406 0.669340 0.021829 O\n0.676596 0.992794 0.012231 O\n0.474828 0.233186 0.250229 O\n0.277173 0.471572 0.528278 O\n0.403827 0.612749 0.233807 O\n0.154254 0.804649 0.505274 O\n0.390385 0.957720 0.135203 O\n0.279669 0.039055 0.845598 O\n0.494358 0.201012 0.475309 O\n0.780908 0.322175 0.043451 O\n0.265394 0.393319 0.751845 O\n0.465590 0.534952 0.464848 O\n0.637667 0.704116 0.070140 O\n0.216433 0.796367 0.731851 O\n0.775897 0.263417 0.261061 O\n0.343696 0.279231 0.992419 O\n0.601209 0.487969 0.539129 O\n0.755074 0.588229 0.252996 O\n0.245526 0.729540 0.949937 O\n0.498426 0.828281 0.463727 O\n0.736773 0.907129 0.191961 O\n0.627694 0.082891 0.802170 O\n0.795291 0.207237 0.513631 O\n0.569041 0.416391 0.767491 O\n0.796612 0.540814 0.482297 O\n0.522201 0.773543 0.744028 O\n0.701614 0.298434 0.944538 O\n0.979101 0.459368 0.492029 O\n0.594821 0.679669 0.929693 O\n0.825965 0.801311 0.512290 O\n0.955733 0.033861 0.856857 O\n0.940405 0.385668 0.742999 O\n0.870142 0.760416 0.773253 O\n0.051191 0.269620 0.914154 O\n0.891976 0.694218 0.959629 O\n",
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"formula_full": "V18 Cu2 O45",
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{
"id": "mp-1214857",
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"structure_string": "Au2 Cl8\n1.0\n-4.978407 4.978407 8.518656\n4.978407 -4.978407 8.518656\n4.978407 4.978407 -8.518656\nAu Cl\n2 8\ndirect\n0.000000 0.000000 0.000000 Au\n0.750000 0.250000 0.500000 Au\n0.515366 0.246318 0.269048 Cl\n0.977270 0.246318 0.730952 Cl\n0.996318 0.227270 0.230952 Cl\n0.772730 0.003682 0.769048 Cl\n0.234634 0.003682 0.230952 Cl\n0.996318 0.765366 0.769048 Cl\n0.753682 0.022730 0.269048 Cl\n0.753682 0.484634 0.730952 Cl\n",
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{
"id": "mp-1175803",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.054842 0.000000 0.000000\n-1.591690 -5.686026 0.000000\n-1.755722 0.480246 -9.976643\nLi Mn Co O\n9 2 5 16\ndirect\n0.497259 0.366527 0.129603 Li\n0.992969 0.249465 0.246740 Li\n0.005839 0.508298 0.004857 Li\n0.500439 0.118227 0.365610 Li\n0.008972 0.003635 0.495112 Li\n0.497886 0.873707 0.623439 Li\n0.996110 0.740183 0.752572 Li\n0.500180 0.631732 0.882940 Li\n0.500552 0.874375 0.123686 Li\n0.998983 0.994316 0.001908 Mn\n0.500799 0.375115 0.625790 Mn\n0.998855 0.764459 0.247509 Co\n0.494292 0.631745 0.365319 Co\n0.999882 0.504219 0.492844 Co\n0.996638 0.250290 0.750577 Co\n0.498161 0.116875 0.880600 Co\n0.227161 0.055836 0.175620 O\n0.760639 0.921151 0.315598 O\n0.752606 0.180644 0.045741 O\n0.248158 0.801154 0.438160 O\n0.732491 0.659280 0.562128 O\n0.251404 0.543429 0.680260 O\n0.737404 0.428419 0.799510 O\n0.239708 0.282338 0.932064 O\n0.776040 0.712317 0.060389 O\n0.253444 0.570316 0.201757 O\n0.230673 0.825489 0.935105 O\n0.764909 0.445429 0.320392 O\n0.267575 0.323560 0.451628 O\n0.748610 0.200610 0.574718 O\n0.271321 0.089836 0.694147 O\n0.750041 0.957019 0.823676 O\n",
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{
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"structure_string": "La2 Ru1 Au1\n1.0\n0.000000 3.673438 3.673438\n3.673438 0.000000 3.673438\n3.673438 3.673438 0.000000\nLa Ru Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Au\n",
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{
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{
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},
{
"id": "mp-1176989",
"created_at": "2022-09-04T14:42:02.987251Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.685402 0.000000 0.000000\n4.132304 7.651071 0.000000\n4.128295 2.682199 14.313264\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.297472 0.435399 0.321822 Li\n0.183899 0.160453 0.553728 Li\n0.682041 0.667958 0.050706 Li\n0.166604 0.066270 0.188502 Li\n0.212694 0.849661 0.827669 Li\n0.713320 0.350061 0.328504 Li\n0.268310 0.580026 0.632618 Li\n0.765930 0.084149 0.132736 Li\n0.799528 0.929754 0.821230 Li\n0.674827 0.562887 0.688383 Li\n0.359961 0.198882 0.978092 Li\n0.862374 0.699963 0.479896 Li\n0.786362 0.281236 0.573837 Mn\n0.477632 0.961439 0.675968 Mn\n0.286041 0.783736 0.073402 V\n0.031819 0.534267 0.820820 V\n0.533799 0.039888 0.320049 V\n0.216594 0.720801 0.424560 V\n0.972350 0.461092 0.179246 V\n0.715965 0.214764 0.923583 V\n0.013062 0.216805 0.735535 P\n0.516665 0.719349 0.236676 P\n0.022724 0.227441 0.023009 P\n0.098301 0.166527 0.375430 P\n0.403895 0.331140 0.124046 P\n0.476947 0.280060 0.476403 P\n0.521793 0.738477 0.524129 P\n0.597100 0.662551 0.875759 P\n0.906851 0.824360 0.626175 P\n0.974665 0.774442 0.977014 P\n0.486757 0.272639 0.760909 P\n0.987227 0.778301 0.262519 P\n0.022374 0.602785 0.238405 O\n0.465062 0.780788 0.137468 O\n0.399239 0.636517 0.309304 O\n0.007080 0.211538 0.473757 O\n0.301045 0.452189 0.466661 O\n0.357255 0.523945 0.122815 O\n0.235293 0.298326 0.145662 O\n0.265047 0.202274 0.352378 O\n0.203362 0.067111 0.726389 O\n0.707094 0.566109 0.229737 O\n0.206027 0.062572 0.034800 O\n0.152220 0.972640 0.369998 O\n0.108591 0.859330 0.190912 O\n0.013443 0.759997 0.532700 O\n0.118369 0.812545 0.995321 O\n0.424139 0.146328 0.552975 O\n0.508849 0.262295 0.031682 O\n0.030566 0.705895 0.700895 O\n0.052294 0.714113 0.879623 O\n0.625484 0.312965 0.494503 O\n0.926112 0.637410 0.054737 O\n0.029693 0.724917 0.363145 O\n0.526829 0.216235 0.199325 O\n0.552736 0.222347 0.378316 O\n0.524238 0.094769 0.737720 O\n0.497298 0.884399 0.263532 O\n0.435037 0.814677 0.617792 O\n0.944855 0.296277 0.117141 O\n0.957178 0.282484 0.636004 O\n0.468592 0.775476 0.804381 O\n0.070348 0.360573 0.941833 O\n0.381592 0.689582 0.511003 O\n0.970926 0.281700 0.302814 O\n0.566688 0.871990 0.442298 O\n0.882623 0.180389 0.007784 O\n0.896808 0.132159 0.808046 O\n0.507431 0.708858 0.974048 O\n0.796062 0.943543 0.967237 O\n0.860244 0.015080 0.626703 O\n0.296052 0.416026 0.757799 O\n0.797127 0.924785 0.257897 O\n0.740076 0.788758 0.645657 O\n0.764454 0.698541 0.852316 O\n0.702047 0.576418 0.538990 O\n0.653985 0.467140 0.871697 O\n0.604918 0.357658 0.688953 O\n0.531839 0.217934 0.861213 O\n0.990870 0.383661 0.761681 O\n",
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"elements": [
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],
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"volume": 951.1539989766271,
"volume_molar": 7.159979082842681,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
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"spacegroup": 1
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{
"id": "mp-30483",
"created_at": "2022-09-04T14:42:03.013539Z",
"structure_string": "Ca2 Zn2\n1.0\n2.158855 -5.717232 0.000000\n2.158855 5.717232 0.000000\n0.000000 0.000000 4.339105\nCa Zn\n2 2\ndirect\n0.854194 0.145806 0.250000 Ca\n0.145806 0.854194 0.750000 Ca\n0.565082 0.434918 0.250000 Zn\n0.434918 0.565082 0.750000 Zn\n",
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"density": 3.270684024237156,
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"volume": 107.11232465159284,
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"formula_full": "Ca2 Zn2",
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]
}