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{
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{
"id": "mp-1046612",
"created_at": "2022-09-04T14:48:26.223666Z",
"structure_string": "Mg8 Fe10 Te6 O36\n1.0\n4.578498 7.436058 0.000000\n-4.578498 7.436058 0.000000\n0.000000 1.130158 10.618588\nMg Fe Te O\n8 10 6 36\ndirect\n0.127926 0.452045 0.673962 Mg\n0.521470 0.439413 0.775656 Mg\n0.547955 0.872074 0.326038 Mg\n0.560587 0.478530 0.224344 Mg\n0.824521 0.120984 0.284765 Mg\n0.850267 0.750464 0.167566 Mg\n0.249536 0.149733 0.832434 Mg\n0.879016 0.175479 0.715235 Mg\n0.210430 0.507672 0.020908 Fe\n0.904231 0.812355 0.524041 Fe\n0.669132 0.668567 0.699634 Fe\n0.052576 0.274322 0.193731 Fe\n0.331433 0.330868 0.300366 Fe\n0.020194 0.979806 0.000000 Fe\n0.378133 0.621867 0.500000 Fe\n0.725678 0.947424 0.806269 Fe\n0.187645 0.095769 0.475959 Fe\n0.492328 0.789570 0.979092 Fe\n0.536091 0.137366 0.048849 Te\n0.192837 0.804599 0.744011 Te\n0.195401 0.807163 0.255989 Te\n0.533573 0.148412 0.560601 Te\n0.851588 0.466427 0.439399 Te\n0.862634 0.463909 0.951151 Te\n0.599610 0.911749 0.138468 O\n0.294711 0.535717 0.176012 O\n0.441809 0.410732 0.407377 O\n0.278203 0.871003 0.565467 O\n0.464283 0.705289 0.823988 O\n0.128997 0.721797 0.434533 O\n0.639141 0.196253 0.709926 O\n0.945312 0.919035 0.171797 O\n0.446161 0.709901 0.324688 O\n0.905266 0.596330 0.601589 O\n0.439374 0.355225 0.943670 O\n0.472348 0.028817 0.916794 O\n0.106491 0.047978 0.317324 O\n0.300421 0.237127 0.129376 O\n0.644775 0.560626 0.056330 O\n0.773802 0.405587 0.810596 O\n0.974927 0.233425 0.557159 O\n0.762873 0.699579 0.870624 O\n0.589268 0.558191 0.592623 O\n0.766575 0.025073 0.442841 O\n0.294153 0.206502 0.652714 O\n0.093621 0.371402 0.362162 O\n0.080965 0.054688 0.828203 O\n0.594413 0.226198 0.189404 O\n0.944544 0.240096 0.040954 O\n0.264701 0.891692 0.063373 O\n0.971183 0.527652 0.083206 O\n0.803747 0.360859 0.290074 O\n0.952022 0.893509 0.682676 O\n0.628598 0.906379 0.637838 O\n0.793498 0.705847 0.347286 O\n0.108308 0.735299 0.936627 O\n0.290099 0.553839 0.675312 O\n0.403670 0.094734 0.398411 O\n0.759904 0.055456 0.959046 O\n0.088251 0.400390 0.861532 O\n",
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"elements": [
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],
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"density": 4.810169123916682,
"density_atomic": 0.08298291505465359,
"volume": 723.0403988638293,
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"formula_full": "Mg8 Fe10 Te6 O36",
"formula_reduced": "Mg4Fe5(TeO6)3",
"formula_anonymous": "A3B4C5D18",
"energy": -409.89218975000006,
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"updated_at": "2021-11-28T01:39:13.601000Z",
"spacegroup": 5
},
{
"id": "mp-1233574",
"created_at": "2022-09-04T14:48:26.222544Z",
"structure_string": "Mg1 Fe10 O16 F4\n1.0\n-4.854038 -0.017638 0.003192\n0.044146 9.341190 -8.996048\n-0.015966 -4.673083 -3.002944\nMg Fe O F\n1 10 16 4\ndirect\n0.514605 0.898876 0.800179 Mg\n0.507868 0.011659 0.447967 Fe\n0.472453 0.408816 0.304959 Fe\n0.467626 0.211683 0.882608 Fe\n0.516447 0.606891 0.700564 Fe\n0.544194 0.790181 0.145508 Fe\n0.969543 0.396600 0.798523 Fe\n0.011610 0.798614 0.625607 Fe\n0.015503 0.202849 0.404573 Fe\n0.972740 0.589453 0.221922 Fe\n0.032292 0.002935 0.012262 Fe\n0.802207 0.255208 0.705563 O\n0.846867 0.862685 0.954193 O\n0.815732 0.666003 0.527260 O\n0.833249 0.065783 0.312256 O\n0.793946 0.453907 0.118661 O\n0.670741 0.465234 0.620852 O\n0.692255 0.651670 0.024645 O\n0.680443 0.867737 0.461478 O\n0.293651 0.347745 0.987284 O\n0.348428 0.747595 0.788478 O\n0.320390 0.142393 0.568709 O\n0.351348 0.935852 0.146528 O\n0.299480 0.547997 0.400495 O\n0.183103 0.144881 0.075332 O\n0.176998 0.946498 0.679382 O\n0.172837 0.341041 0.479805 O\n0.668539 0.052332 0.823300 F\n0.672279 0.260296 0.210303 F\n0.176677 0.543063 0.891847 F\n0.189845 0.741856 0.283721 F\n",
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"elements": [
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"O",
"F"
],
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"density": 4.464690453319519,
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"formula_full": "Mg1 Fe10 O16 F4",
"formula_reduced": "MgFe10(O4F)4",
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"energy": -225.50461909,
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"spacegroup": 1
},
{
"id": "mp-1185704",
"created_at": "2022-09-04T14:48:26.221329Z",
"structure_string": "Mg16 Al12 S1\n1.0\n5.263917 -7.366776 0.000000\n5.263917 7.366776 0.000000\n-5.045780 0.000000 7.517867\nMg Al S\n16 12 1\ndirect\n0.999131 0.999131 0.655197 Mg\n0.308761 0.308761 0.710704 Mg\n0.577286 0.577286 0.295832 Mg\n0.039966 0.039966 0.039966 Mg\n0.675236 0.404196 0.998774 Mg\n0.577286 0.295832 0.577286 Mg\n0.998774 0.675236 0.404196 Mg\n0.999131 0.655197 0.999131 Mg\n0.710704 0.308761 0.308761 Mg\n0.404196 0.998774 0.675236 Mg\n0.998774 0.404196 0.675236 Mg\n0.308761 0.710704 0.308761 Mg\n0.655197 0.999131 0.999131 Mg\n0.675236 0.998774 0.404196 Mg\n0.295832 0.577286 0.577286 Mg\n0.404196 0.675236 0.998774 Mg\n0.807428 0.807428 0.194286 Al\n0.649747 0.649747 0.839476 Al\n0.362614 0.173807 0.985929 Al\n0.173807 0.985929 0.362614 Al\n0.839476 0.649747 0.649747 Al\n0.362614 0.985929 0.173807 Al\n0.194286 0.807428 0.807428 Al\n0.807428 0.194286 0.807428 Al\n0.985929 0.362614 0.173807 Al\n0.649747 0.839476 0.649747 Al\n0.985929 0.173807 0.362614 Al\n0.173807 0.362614 0.985929 Al\n0.378706 0.378706 0.378706 S\n",
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"elements": [
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"Al",
"S"
],
"chemical_system": "Al-Mg-S",
"density": 2.120962563948561,
"density_atomic": 0.04973783377701949,
"volume": 583.0571578571431,
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"formula_full": "Mg16 Al12 S1",
"formula_reduced": "Mg16Al12S",
"formula_anonymous": "AB12C16",
"energy": -75.98514923,
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"updated_at": "2021-11-28T01:39:19.839000Z",
"spacegroup": 160
},
{
"id": "mp-1224593",
"created_at": "2022-09-04T14:48:26.218815Z",
"structure_string": "La14 Zn45 Si1\n1.0\n4.521113 0.000000 0.000000\n0.000000 15.561936 0.000000\n0.000000 0.055958 17.420023\nLa Zn Si\n14 45 1\ndirect\n0.000000 0.336302 0.045745 La\n0.000000 0.665145 0.955541 La\n0.000000 0.833503 0.455799 La\n0.000000 0.164876 0.543569 La\n0.500000 0.084687 0.244360 La\n0.500000 0.916005 0.755515 La\n0.500000 0.580392 0.260128 La\n0.500000 0.416420 0.744996 La\n0.500000 0.499700 0.491364 La\n0.500000 0.999820 0.999485 La\n0.500000 0.335018 0.319113 La\n0.500000 0.668119 0.681877 La\n0.500000 0.831598 0.182004 La\n0.500000 0.167884 0.818302 La\n0.000000 0.243135 0.217718 Zn\n0.000000 0.757761 0.782826 Zn\n0.000000 0.741575 0.282987 Zn\n0.000000 0.258225 0.716733 Zn\n0.500000 0.199545 0.006203 Zn\n0.500000 0.799940 0.995010 Zn\n0.500000 0.697772 0.494799 Zn\n0.500000 0.299856 0.505376 Zn\n0.000000 0.194835 0.357590 Zn\n0.000000 0.805175 0.642296 Zn\n0.000000 0.694638 0.142774 Zn\n0.000000 0.305216 0.858015 Zn\n0.500000 0.426082 0.141466 Zn\n0.500000 0.574754 0.859432 Zn\n0.500000 0.925738 0.358984 Zn\n0.500000 0.074089 0.640579 Zn\n0.000000 0.425369 0.216887 Zn\n0.000000 0.575200 0.784165 Zn\n0.000000 0.924954 0.284309 Zn\n0.000000 0.074692 0.714925 Zn\n0.500000 0.250008 0.146352 Zn\n0.500000 0.749803 0.853866 Zn\n0.500000 0.748219 0.353889 Zn\n0.500000 0.249876 0.645936 Zn\n0.000000 0.135911 0.099698 Zn\n0.000000 0.865414 0.900966 Zn\n0.000000 0.634512 0.400456 Zn\n0.000000 0.366606 0.598609 Zn\n0.000000 0.032444 0.400717 Zn\n0.000000 0.967270 0.598754 Zn\n0.000000 0.533846 0.099955 Zn\n0.000000 0.467453 0.900591 Zn\n0.000000 0.348943 0.447458 Zn\n0.000000 0.651575 0.552015 Zn\n0.000000 0.847337 0.052084 Zn\n0.000000 0.152861 0.948387 Zn\n0.500000 0.148666 0.418343 Zn\n0.500000 0.851389 0.581424 Zn\n0.500000 0.647718 0.082738 Zn\n0.500000 0.350842 0.918541 Zn\n0.500000 0.499909 0.000002 Zn\n0.500000 0.000044 0.499878 Zn\n0.000000 0.521600 0.642738 Zn\n0.000000 0.978135 0.142189 Zn\n0.000000 0.022649 0.856810 Zn\n0.000000 0.478953 0.356732 Si\n",
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"elements": [
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],
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"density": 6.66067159020083,
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"volume": 1225.625281733295,
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"formula_full": "La14 Zn45 Si1",
"formula_reduced": "La14Zn45Si",
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"energy": -152.75457603,
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"spacegroup": 6
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{
"id": "mp-1076974",
"created_at": "2022-09-04T14:48:26.217671Z",
"structure_string": "Th4 Tl2\n1.0\n-3.958814 3.958814 3.033688\n3.958814 -3.958814 3.033688\n3.958814 3.958814 -3.033688\nTh Tl\n4 2\ndirect\n0.153058 0.653058 0.806117 Th\n0.846942 0.346942 0.193883 Th\n0.346942 0.153058 0.500000 Th\n0.653058 0.846942 0.500000 Th\n0.250000 0.250000 0.000000 Tl\n0.750000 0.750000 0.000000 Tl\n",
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"volume": 190.17836085018737,
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{
"id": "mp-756181",
"created_at": "2022-09-04T14:48:26.217638Z",
"structure_string": "Li4 Ni3 Sb1 P4 O16\n1.0\n6.191152 0.000000 0.000000\n0.000000 4.765554 0.000000\n0.000000 0.121054 10.462993\nLi Ni Sb P O\n4 3 1 4 16\ndirect\n0.261312 0.999872 0.008399 Li\n0.738688 0.999872 0.008399 Li\n0.738004 0.506053 0.492611 Li\n0.261996 0.506053 0.492611 Li\n0.500000 0.979854 0.273323 Ni\n0.500000 0.552504 0.791043 Ni\n0.000000 0.471044 0.224823 Ni\n0.000000 0.020484 0.718003 Sb\n0.000000 0.907373 0.394673 P\n0.000000 0.584395 0.923096 P\n0.500000 0.415959 0.100399 P\n0.500000 0.086378 0.579179 P\n0.000000 0.776451 0.534735 O\n0.201618 0.772652 0.328550 O\n0.798382 0.772652 0.328550 O\n0.500000 0.766838 0.590422 O\n0.500000 0.739574 0.105540 O\n0.197158 0.717206 0.848414 O\n0.802842 0.717206 0.848414 O\n0.000000 0.705494 0.059550 O\n0.500000 0.299570 0.963029 O\n0.700570 0.278491 0.170994 O\n0.299430 0.278491 0.170994 O\n0.000000 0.262030 0.922368 O\n0.000000 0.228415 0.394882 O\n0.701426 0.226010 0.643969 O\n0.298574 0.226010 0.643969 O\n0.500000 0.203068 0.439060 O\n",
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"formula_full": "Li4 Ni3 Sb1 P4 O16",
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{
"id": "mp-1042795",
"created_at": "2022-09-04T14:48:26.217624Z",
"structure_string": "Zn4 Ni4 As8 O28\n1.0\n8.659433 0.000000 0.000000\n0.000000 7.262296 0.000000\n0.000000 3.802877 8.913756\nZn Ni As O\n4 4 8 28\ndirect\n0.077296 0.726181 0.890330 Zn\n0.577296 0.273819 0.609670 Zn\n0.922704 0.273819 0.109670 Zn\n0.422704 0.726181 0.390330 Zn\n0.940859 0.182743 0.687130 Ni\n0.440859 0.817257 0.812870 Ni\n0.059141 0.817257 0.312870 Ni\n0.559141 0.182743 0.187130 Ni\n0.772172 0.567492 0.751491 As\n0.272172 0.432508 0.748509 As\n0.227828 0.432508 0.248509 As\n0.727828 0.567492 0.251491 As\n0.721120 0.981112 0.958698 As\n0.221120 0.018888 0.541302 As\n0.278880 0.018888 0.041302 As\n0.778880 0.981112 0.458698 As\n0.729943 0.139116 0.051922 O\n0.229943 0.860884 0.448078 O\n0.270057 0.860884 0.948078 O\n0.770057 0.139116 0.551922 O\n0.594970 0.641742 0.774541 O\n0.094970 0.358258 0.725459 O\n0.405030 0.358258 0.225459 O\n0.905030 0.641742 0.274541 O\n0.900728 0.538555 0.893527 O\n0.400728 0.461445 0.606473 O\n0.099272 0.461445 0.106473 O\n0.599272 0.538555 0.393527 O\n0.853293 0.745263 0.581891 O\n0.353293 0.254737 0.918109 O\n0.146707 0.254737 0.418109 O\n0.646707 0.745263 0.081891 O\n0.923299 0.031792 0.328749 O\n0.423299 0.968208 0.171251 O\n0.076701 0.968208 0.671251 O\n0.576701 0.031792 0.828749 O\n0.733879 0.358485 0.210659 O\n0.233879 0.641515 0.289341 O\n0.266121 0.641515 0.789341 O\n0.766121 0.358485 0.710659 O\n0.603382 0.955965 0.388620 O\n0.103382 0.044035 0.111380 O\n0.396618 0.044035 0.611380 O\n0.896618 0.955965 0.888620 O\n",
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"formula_full": "Zn4 Ni4 As8 O28",
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{
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"created_at": "2022-09-04T14:48:26.216108Z",
"structure_string": "Mn1 Pd1\n1.0\n3.012369 0.000000 0.000000\n0.000000 3.012369 0.000000\n0.000000 0.000000 3.370196\nMn Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Pd\n",
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