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{
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{
"id": "mp-1190423",
"created_at": "2022-09-04T14:46:03.051131Z",
"structure_string": "Na4 Se4 O14\n1.0\n7.161010 0.000000 0.000000\n0.860388 7.160895 0.000000\n0.845007 3.006216 6.571711\nNa Se O\n4 4 14\ndirect\n0.348568 0.733505 0.393775 Na\n0.651432 0.266495 0.606225 Na\n0.089263 0.276111 0.234691 Na\n0.910737 0.723889 0.765309 Na\n0.144124 0.243095 0.726151 Se\n0.855876 0.756905 0.273849 Se\n0.390338 0.801315 0.864821 Se\n0.609662 0.198685 0.135179 Se\n0.047437 0.355510 0.872518 O\n0.952563 0.644490 0.127482 O\n0.315279 0.361868 0.559543 O\n0.684721 0.638132 0.440457 O\n0.992599 0.173167 0.616129 O\n0.007401 0.826833 0.383871 O\n0.260568 0.752176 0.721107 O\n0.739432 0.247824 0.278893 O\n0.591208 0.897524 0.749506 O\n0.408792 0.102476 0.250494 O\n0.399003 0.635430 0.102952 O\n0.600997 0.364570 0.897048 O\n0.251545 0.012411 0.916609 O\n0.748455 0.987589 0.083391 O\n",
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{
"id": "mp-1210804",
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"structure_string": "Li4 Zn2 Ge2 S8\n1.0\n6.349996 0.000000 0.000000\n0.000000 6.869031 0.000000\n0.000000 0.000000 7.525580\nLi Zn Ge S\n4 2 2 8\ndirect\n0.509627 0.827579 0.249990 Li\n0.009627 0.172421 0.250010 Li\n0.009627 0.172421 0.749990 Li\n0.509627 0.827579 0.750010 Li\n0.505651 0.351854 0.000000 Zn\n0.005651 0.648146 0.500000 Zn\n0.003780 0.663137 0.000000 Ge\n0.503780 0.336863 0.500000 Ge\n0.878536 0.359072 0.000000 S\n0.378536 0.640928 0.500000 S\n0.893732 0.826893 0.242536 S\n0.393732 0.173107 0.257464 S\n0.393732 0.173107 0.742536 S\n0.893732 0.826893 0.757464 S\n0.357816 0.664356 0.000000 S\n0.857816 0.335644 0.500000 S\n",
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"density": 2.834812698049025,
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"formula_full": "Li4 Zn2 Ge2 S8",
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"updated_at": "2021-11-28T01:37:18.369000Z",
"spacegroup": 31
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{
"id": "mp-623064",
"created_at": "2022-09-04T14:46:03.040640Z",
"structure_string": "Re4 N8 O8 F32\n1.0\n5.863041 0.000000 0.000000\n0.000000 9.032708 0.000000\n0.000000 0.000000 12.488254\nRe N O F\n4 8 8 32\ndirect\n0.250000 0.724923 0.370600 Re\n0.750000 0.775077 0.870600 Re\n0.750000 0.275077 0.629400 Re\n0.250000 0.224923 0.129400 Re\n0.250000 0.990093 0.736762 N\n0.750000 0.009907 0.263238 N\n0.250000 0.244738 0.430627 N\n0.250000 0.744738 0.069373 N\n0.250000 0.490093 0.763238 N\n0.750000 0.509907 0.236762 N\n0.750000 0.755262 0.569373 N\n0.750000 0.255262 0.930627 N\n0.250000 0.057214 0.811133 O\n0.250000 0.628520 0.040997 O\n0.750000 0.942786 0.188867 O\n0.750000 0.371480 0.959003 O\n0.250000 0.128520 0.459003 O\n0.250000 0.557214 0.688867 O\n0.750000 0.442786 0.311133 O\n0.750000 0.871480 0.540997 O\n0.045862 0.398505 0.119711 F\n0.545771 0.278871 0.756517 F\n0.250000 0.019539 0.173210 F\n0.545862 0.101495 0.619711 F\n0.027324 0.361759 0.570763 F\n0.954138 0.101495 0.619711 F\n0.472676 0.861759 0.929237 F\n0.250000 0.273823 0.977187 F\n0.750000 0.480461 0.673210 F\n0.972676 0.138241 0.070763 F\n0.454138 0.398505 0.119711 F\n0.045771 0.721129 0.243483 F\n0.750000 0.226177 0.477187 F\n0.954138 0.601495 0.880289 F\n0.454229 0.221129 0.256517 F\n0.045862 0.898505 0.380289 F\n0.527324 0.138241 0.070763 F\n0.545862 0.601495 0.880289 F\n0.750000 0.980461 0.826790 F\n0.750000 0.726177 0.022813 F\n0.545771 0.778871 0.743483 F\n0.972676 0.638241 0.429237 F\n0.045771 0.221129 0.256517 F\n0.954229 0.278871 0.756517 F\n0.250000 0.773823 0.522813 F\n0.954229 0.778871 0.743483 F\n0.027324 0.861759 0.929237 F\n0.454138 0.898505 0.380289 F\n0.250000 0.519539 0.326790 F\n0.472676 0.361759 0.570763 F\n0.527324 0.638241 0.429237 F\n0.454229 0.721129 0.243483 F\n",
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"elements": [
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"density_atomic": 0.07862501079654845,
"volume": 661.3671587855953,
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"formula_full": "Re4 N8 O8 F32",
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"spacegroup": 62
},
{
"id": "mp-1521869",
"created_at": "2022-09-04T14:46:03.065934Z",
"structure_string": "Sr1 Ca1 Cr4 O12\n1.0\n0.000000 3.784798 3.736603\n0.000000 -3.784798 3.736603\n7.512000 0.000000 0.000000\nSr Ca Cr O\n1 1 4 12\ndirect\n0.988331 0.988331 0.500000 Sr\n0.513689 0.513689 0.000000 Ca\n0.494231 0.000476 0.752040 Cr\n0.494231 0.000476 0.247960 Cr\n0.000476 0.494231 0.247960 Cr\n0.000476 0.494231 0.752040 Cr\n0.772819 0.229306 0.755255 O\n0.229306 0.772819 0.755255 O\n0.229306 0.772819 0.244745 O\n0.772819 0.229306 0.244745 O\n0.722546 0.722546 0.726358 O\n0.282252 0.282252 0.784064 O\n0.282252 0.282252 0.215936 O\n0.722546 0.722546 0.273642 O\n0.520915 0.963049 0.000000 O\n0.481193 0.027861 0.500000 O\n0.963049 0.520915 0.000000 O\n0.027861 0.481193 0.500000 O\n",
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],
"chemical_system": "Ca-Cr-O-Sr",
"density": 4.123922948059137,
"density_atomic": 0.08471635595786885,
"volume": 212.47372831937864,
"volume_molar": 7.108592776340535,
"formula_full": "Sr1 Ca1 Cr4 O12",
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"formula_anonymous": "ABC4D12",
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"updated_at": "2021-11-28T01:37:16.809000Z",
"spacegroup": 38
},
{
"id": "mp-1376144",
"created_at": "2022-09-04T14:46:03.072470Z",
"structure_string": "Mg4 Cr2 Ir2 O12\n1.0\n5.300982 0.000000 0.000000\n0.000000 5.140740 0.000000\n0.000000 5.156464 7.533312\nMg Cr Ir O\n4 2 2 12\ndirect\n0.942313 0.242771 0.750798 Mg\n0.442313 0.757229 0.749202 Mg\n0.557687 0.242771 0.250798 Mg\n0.057687 0.757229 0.249202 Mg\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.428979 0.616985 0.250924 O\n0.181853 0.887863 0.932253 O\n0.183140 0.253397 0.570083 O\n0.683140 0.746603 0.929917 O\n0.681853 0.112137 0.567747 O\n0.928979 0.383015 0.249076 O\n0.071021 0.616985 0.750924 O\n0.318147 0.887863 0.432253 O\n0.316860 0.253397 0.070083 O\n0.818147 0.112137 0.067747 O\n0.816860 0.746603 0.429917 O\n0.571021 0.383015 0.749076 O\n",
"nsites": 20,
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"elements": [
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"Ir",
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],
"chemical_system": "Cr-Ir-Mg-O",
"density": 6.290124001823121,
"density_atomic": 0.09742312859803547,
"volume": 205.29006086962494,
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"formula_full": "Mg4 Cr2 Ir2 O12",
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{
"id": "mp-27595",
"created_at": "2022-09-04T14:46:03.073279Z",
"structure_string": "K8 Re4 F32\n1.0\n6.002337 0.000000 0.000000\n0.000000 8.870335 0.000000\n0.000000 0.000000 12.757197\nK Re F\n8 4 32\ndirect\n0.250000 0.048660 0.209703 K\n0.750000 0.951340 0.790297 K\n0.250000 0.548660 0.290297 K\n0.750000 0.451340 0.709703 K\n0.250000 0.169627 0.559649 K\n0.750000 0.830373 0.440351 K\n0.250000 0.669627 0.940351 K\n0.750000 0.330373 0.059649 K\n0.250000 0.218435 0.876875 Re\n0.750000 0.781565 0.123125 Re\n0.250000 0.718435 0.623125 Re\n0.750000 0.281565 0.376875 Re\n0.250000 0.769238 0.471737 F\n0.750000 0.230762 0.528263 F\n0.250000 0.269238 0.028263 F\n0.750000 0.730762 0.971737 F\n0.250000 0.004103 0.840285 F\n0.750000 0.995897 0.159715 F\n0.250000 0.504103 0.659715 F\n0.750000 0.495897 0.340285 F\n0.024105 0.864761 0.065706 F\n0.524105 0.135239 0.934294 F\n0.475895 0.364761 0.434294 F\n0.975895 0.635239 0.565706 F\n0.551188 0.103148 0.385251 F\n0.051188 0.896852 0.614749 F\n0.948812 0.603148 0.114749 F\n0.448812 0.396852 0.885251 F\n0.448812 0.896852 0.614749 F\n0.948812 0.103148 0.385251 F\n0.051188 0.396852 0.885251 F\n0.551188 0.603148 0.114749 F\n0.550706 0.290640 0.252640 F\n0.050706 0.709360 0.747360 F\n0.949294 0.790640 0.247360 F\n0.449294 0.209360 0.752640 F\n0.449294 0.709360 0.747360 F\n0.949294 0.290640 0.252640 F\n0.050706 0.209360 0.752640 F\n0.550706 0.790640 0.247360 F\n0.024105 0.364761 0.434294 F\n0.524105 0.635239 0.565706 F\n0.475895 0.864761 0.065706 F\n0.975895 0.135239 0.934294 F\n",
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{
"id": "mp-1232062",
"created_at": "2022-09-04T14:46:03.074988Z",
"structure_string": "Sm8 Mg4 Se16\n1.0\n-7.626548 0.000000 0.000000\n-0.007010 -8.849140 0.000000\n1.350763 2.273085 13.667587\nSm Mg Se\n8 4 16\ndirect\n0.864763 0.300434 0.696972 Sm\n0.135237 0.699566 0.303028 Sm\n0.758751 0.127956 0.000802 Sm\n0.241249 0.872044 0.999198 Sm\n0.631513 0.443731 0.301410 Sm\n0.368487 0.556269 0.698590 Sm\n0.633072 0.957314 0.305250 Sm\n0.366928 0.042686 0.694750 Sm\n0.866467 0.800205 0.702518 Mg\n0.133533 0.199795 0.297482 Mg\n0.750903 0.621986 0.995605 Mg\n0.249097 0.378014 0.004395 Mg\n0.909767 0.358515 0.899095 Se\n0.090233 0.641485 0.100905 Se\n0.889486 0.841351 0.890801 Se\n0.110514 0.158649 0.109199 Se\n0.835282 0.219578 0.374643 Se\n0.164718 0.780422 0.625357 Se\n0.809242 0.719053 0.379280 Se\n0.190758 0.280947 0.620720 Se\n0.698648 0.017054 0.626561 Se\n0.301352 0.982946 0.373439 Se\n0.696431 0.545942 0.626268 Se\n0.303569 0.454058 0.373732 Se\n0.608725 0.892159 0.102799 Se\n0.391275 0.107841 0.897201 Se\n0.592642 0.409830 0.099774 Se\n0.407358 0.590170 0.900226 Se\n",
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{
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"structure_string": "H16 C8 N16\n1.0\n6.754470 0.000000 0.000000\n0.000000 6.956678 0.000000\n0.000000 0.000000 9.186460\nH C N\n16 8 16\ndirect\n0.900760 0.293077 0.483458 H\n0.599240 0.793077 0.516542 H\n0.400760 0.706923 0.016542 H\n0.099240 0.206923 0.983458 H\n0.099240 0.706923 0.516542 H\n0.400760 0.206923 0.483458 H\n0.599240 0.293077 0.983458 H\n0.900760 0.793077 0.016542 H\n0.718651 0.452127 0.411951 H\n0.781349 0.952127 0.588049 H\n0.218651 0.547873 0.088049 H\n0.281349 0.047873 0.911951 H\n0.281349 0.547873 0.588049 H\n0.218651 0.047873 0.411951 H\n0.781349 0.452127 0.911951 H\n0.718651 0.952127 0.088049 H\n0.918632 0.356924 0.268676 C\n0.581368 0.856924 0.731324 C\n0.418632 0.643076 0.231324 C\n0.081368 0.143076 0.768676 C\n0.081368 0.643076 0.731324 C\n0.418632 0.143076 0.268676 C\n0.581368 0.356924 0.768676 C\n0.918632 0.856924 0.231324 C\n0.829893 0.353802 0.395362 N\n0.670107 0.853802 0.604638 N\n0.329893 0.646198 0.104638 N\n0.170107 0.146198 0.895362 N\n0.170107 0.646198 0.604638 N\n0.329893 0.146198 0.395362 N\n0.670107 0.353802 0.895362 N\n0.829893 0.853802 0.104638 N\n0.990689 0.358866 0.151696 N\n0.509311 0.858866 0.848304 N\n0.490689 0.641134 0.348304 N\n0.009311 0.141134 0.651696 N\n0.009311 0.641134 0.848304 N\n0.490689 0.141134 0.151696 N\n0.509311 0.358866 0.651696 N\n0.990689 0.858866 0.348304 N\n",
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{
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{
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{
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