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{
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{
"id": "mp-765630",
"created_at": "2022-09-04T14:48:17.896205Z",
"structure_string": "Li12 V4 O10 F4\n1.0\n5.878253 0.000000 0.000000\n-2.880944 5.125137 0.000000\n-1.565592 -0.945212 9.700339\nLi V O F\n12 4 10 4\ndirect\n0.138268 0.482366 0.610579 Li\n0.121608 0.902823 0.592818 Li\n0.137720 0.665778 0.103820 Li\n0.139240 0.216906 0.099593 Li\n0.391809 0.329723 0.879428 Li\n0.421270 0.080364 0.392985 Li\n0.584545 0.921337 0.611292 Li\n0.579385 0.656347 0.107277 Li\n0.882963 0.817837 0.903284 Li\n0.867181 0.312334 0.890009 Li\n0.856494 0.074123 0.410030 Li\n0.861107 0.524728 0.390674 Li\n0.394988 0.824839 0.874801 V\n0.362676 0.551319 0.368807 V\n0.626018 0.437588 0.634654 V\n0.632394 0.190852 0.131439 V\n0.244070 0.508244 0.974747 O\n0.244561 0.742291 0.473039 O\n0.498733 0.137573 0.755401 O\n0.504381 0.634143 0.746979 O\n0.273212 0.003897 0.004761 O\n0.748195 0.004305 0.006704 O\n0.499357 0.365290 0.249711 O\n0.719915 0.720356 0.497911 O\n0.758641 0.260170 0.528226 O\n0.995735 0.353841 0.248845 O\n0.239708 0.238554 0.501564 F\n0.506440 0.865886 0.247775 F\n0.006468 0.663151 0.749125 F\n0.762921 0.513038 0.013722 F\n",
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"spacegroup": 1
},
{
"id": "mp-757623",
"created_at": "2022-09-04T14:48:12.457019Z",
"structure_string": "Li4 Cr4 Si8 O22\n1.0\n7.133556 0.000000 0.000000\n-2.487923 7.420542 0.000000\n-1.839961 -1.999961 8.390608\nLi Cr Si O\n4 4 8 22\ndirect\n0.378865 0.218786 0.798765 Li\n0.848911 0.255042 0.846590 Li\n0.151089 0.744958 0.153410 Li\n0.621135 0.781214 0.201235 Li\n0.119629 0.380970 0.614225 Cr\n0.635299 0.386094 0.599635 Cr\n0.364701 0.613906 0.400365 Cr\n0.880371 0.619030 0.385775 Cr\n0.757053 0.613994 0.964228 Si\n0.044321 0.780270 0.767734 Si\n0.478705 0.782653 0.780802 Si\n0.225053 0.026350 0.397044 Si\n0.774947 0.973650 0.602956 Si\n0.521295 0.217347 0.219198 Si\n0.955679 0.219730 0.232266 Si\n0.242947 0.386006 0.035772 Si\n0.187007 0.377626 0.849283 O\n0.602338 0.735912 0.939720 O\n0.671937 0.410260 0.842929 O\n0.977825 0.742788 0.932027 O\n0.296637 0.851047 0.823026 O\n0.635143 0.961021 0.736124 O\n0.342567 0.186233 0.559927 O\n0.394386 0.601191 0.634965 O\n0.834990 0.188125 0.593218 O\n0.987834 0.949579 0.705340 O\n0.927439 0.593060 0.626588 O\n0.072561 0.406940 0.373412 O\n0.012166 0.050421 0.294660 O\n0.165010 0.811875 0.406782 O\n0.605614 0.398809 0.365035 O\n0.657433 0.813767 0.440073 O\n0.364857 0.038979 0.263876 O\n0.703363 0.148953 0.176974 O\n0.022175 0.257212 0.067973 O\n0.328063 0.589740 0.157071 O\n0.397662 0.264088 0.060280 O\n0.812993 0.622374 0.150717 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.03734512112593,
"density_atomic": 0.08555560414780278,
"volume": 444.155591892643,
"volume_molar": 7.038861825575291,
"formula_full": "Li4 Cr4 Si8 O22",
"formula_reduced": "Li2Cr2Si4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -307.13145022000003,
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"updated_at": "2021-11-28T01:38:42.078000Z",
"spacegroup": 2
},
{
"id": "mp-669425",
"created_at": "2022-09-04T14:48:20.785051Z",
"structure_string": "Cu6 Bi2 Se4 I2 O16\n1.0\n6.466615 0.000000 0.000000\n0.000000 7.448009 0.000000\n0.000000 0.000000 9.823568\nCu Bi Se I O\n6 2 4 2 16\ndirect\n0.000000 0.204779 0.000000 Cu\n0.500000 0.795221 0.500000 Cu\n0.250000 0.000000 0.250000 Cu\n0.750000 0.000000 0.750000 Cu\n0.750000 0.000000 0.250000 Cu\n0.250000 0.000000 0.750000 Cu\n0.000000 0.758735 0.000000 Bi\n0.500000 0.241265 0.500000 Bi\n0.500000 0.615366 0.193280 Se\n0.000000 0.384634 0.306720 Se\n0.500000 0.615366 0.806720 Se\n0.000000 0.384634 0.693280 Se\n0.000000 0.829172 0.500000 I\n0.500000 0.170828 0.000000 I\n0.789422 0.240918 0.664887 O\n0.710578 0.759082 0.164887 O\n0.000000 0.008187 0.135730 O\n0.500000 0.991813 0.635730 O\n0.500000 0.593073 0.632669 O\n0.289422 0.759082 0.835113 O\n0.210578 0.240918 0.664887 O\n0.000000 0.406927 0.132669 O\n0.289422 0.759082 0.164887 O\n0.210578 0.240918 0.335113 O\n0.500000 0.593073 0.367331 O\n0.500000 0.991813 0.364270 O\n0.710578 0.759082 0.835113 O\n0.000000 0.008187 0.864270 O\n0.789422 0.240918 0.335113 O\n0.000000 0.406927 0.867331 O\n",
"nsites": 30,
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],
"chemical_system": "Bi-Cu-I-O-Se",
"density": 5.7027312478189085,
"density_atomic": 0.06340664889574413,
"volume": 473.13650102100894,
"volume_molar": 9.497648692808,
"formula_full": "Cu6 Bi2 Se4 I2 O16",
"formula_reduced": "Cu3BiSe2IO8",
"formula_anonymous": "ABC2D3E8",
"energy": -163.14004583,
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"updated_at": "2021-11-28T01:39:03.141000Z",
"spacegroup": 59
},
{
"id": "mp-1517741",
"created_at": "2022-09-04T14:48:14.422553Z",
"structure_string": "Ba1 Dy1 Cr4 O12\n1.0\n5.473214 0.000000 0.000000\n0.000000 5.473214 -0.000000\n0.000000 -0.000000 7.442250\nBa Dy Cr O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Dy\n-0.000000 0.500000 0.748466 Cr\n-0.000000 0.500000 0.251534 Cr\n0.500000 -0.000000 0.748466 Cr\n0.500000 0.000000 0.251534 Cr\n0.236330 0.236330 0.731017 O\n0.236330 0.236330 0.268983 O\n0.763670 0.763670 0.268983 O\n0.763670 0.763670 0.731017 O\n0.763670 0.236330 0.731017 O\n0.763670 0.236330 0.268983 O\n0.236330 0.763670 0.268983 O\n0.236330 0.763670 0.731017 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ba-Cr-Dy-O",
"density": 5.212385512423282,
"density_atomic": 0.08073900481260562,
"volume": 222.94057304493424,
"volume_molar": 7.458775066620311,
"formula_full": "Ba1 Dy1 Cr4 O12",
"formula_reduced": "BaDyCr4O12",
"formula_anonymous": "ABC4D12",
"energy": -141.59024407,
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"updated_at": "2021-11-28T01:38:41Z",
"spacegroup": 123
},
{
"id": "mp-1218575",
"created_at": "2022-09-04T14:48:12.471498Z",
"structure_string": "Sr10 Ti8 Fe2 O30\n1.0\n-7.851435 3.982018 0.003753\n0.003639 -3.982246 -7.850685\n0.000340 -7.959633 3.922893\nSr Ti Fe O\n10 8 2 30\ndirect\n0.999955 0.400031 0.799996 Sr\n0.500033 0.899989 0.800025 Sr\n0.000832 0.200730 0.403260 Sr\n0.500832 0.700713 0.403278 Sr\n0.499166 0.099258 0.196726 Sr\n0.999158 0.599285 0.196685 Sr\n0.500219 0.302578 0.605477 Sr\n0.000194 0.802524 0.605485 Sr\n0.499819 0.497476 0.994528 Sr\n0.999789 0.997411 0.994536 Sr\n0.753435 0.249099 0.004713 Ti\n0.253494 0.749115 0.004769 Ti\n0.746564 0.050904 0.595273 Ti\n0.246499 0.550882 0.595228 Ti\n0.752389 0.846643 0.197883 Ti\n0.252331 0.346619 0.197833 Ti\n0.747608 0.453356 0.402108 Ti\n0.247677 0.953372 0.402170 Ti\n0.749983 0.650014 0.799981 Fe\n0.249988 0.150002 0.799980 Fe\n0.750005 0.150000 0.800010 O\n0.250006 0.649998 0.800009 O\n0.250007 0.149991 0.300006 O\n0.750006 0.649999 0.300000 O\n0.500036 0.399989 0.299980 O\n0.999976 0.900000 0.300026 O\n0.752850 0.949404 0.404243 O\n0.252894 0.449414 0.404250 O\n0.747159 0.350591 0.195762 O\n0.247120 0.850574 0.195757 O\n0.751694 0.545231 0.593988 O\n0.251699 0.045229 0.593953 O\n0.248307 0.254773 0.006063 O\n0.748299 0.754774 0.006005 O\n0.751964 0.246880 0.498681 O\n0.251983 0.746896 0.498729 O\n0.748043 0.053124 0.101331 O\n0.248025 0.553106 0.101276 O\n0.502530 0.997523 0.498639 O\n0.002512 0.497497 0.498618 O\n0.497492 0.802502 0.101391 O\n0.997469 0.302474 0.101366 O\n0.251339 0.346183 0.702835 O\n0.751315 0.846200 0.702795 O\n0.748669 0.453811 0.897192 O\n0.248658 0.953823 0.897171 O\n0.005546 0.100228 0.702917 O\n0.505564 0.600229 0.702931 O\n0.994418 0.699779 0.897055 O\n0.494453 0.199776 0.897089 O\n",
"nsites": 50,
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],
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"volume": 613.2119074708992,
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"formula_full": "Sr10 Ti8 Fe2 O30",
"formula_reduced": "Sr5Ti4FeO15",
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"energy": -409.13847196,
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{
"id": "mp-1221903",
"created_at": "2022-09-04T14:48:21.362803Z",
"structure_string": "Mn7 Ni8 Sn1\n1.0\n13.727902 -2.070189 0.000000\n13.727902 2.070189 0.000000\n13.415714 0.000000 3.572057\nMn Ni Sn\n7 8 1\ndirect\n0.376990 0.376990 0.376990 Mn\n0.125858 0.125858 0.125858 Mn\n0.623010 0.623010 0.623010 Mn\n0.874142 0.874142 0.874142 Mn\n0.248062 0.248062 0.248062 Mn\n0.500000 0.500000 0.500000 Mn\n0.751938 0.751938 0.751938 Mn\n0.065114 0.065114 0.065114 Ni\n0.812886 0.812886 0.812886 Ni\n0.308584 0.308584 0.308584 Ni\n0.561858 0.561858 0.561858 Ni\n0.691416 0.691416 0.691416 Ni\n0.438142 0.438142 0.438142 Ni\n0.934886 0.934886 0.934886 Ni\n0.187114 0.187114 0.187114 Ni\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Mn7 Ni8 Sn1",
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{
"id": "mp-705842",
"created_at": "2022-09-04T14:48:12.477185Z",
"structure_string": "Fe9 Cu3 O16\n1.0\n4.939590 0.031224 3.440274\n-0.014735 6.119943 10.395940\n-0.027551 0.062013 10.360321\nFe Cu O\n9 3 16\ndirect\n0.008234 0.005104 0.995680 Fe\n0.245403 0.996651 0.250348 Fe\n0.004597 0.503349 0.999652 Fe\n0.120281 0.996673 0.631851 Fe\n0.241766 0.494896 0.254320 Fe\n0.625000 0.250000 0.125000 Fe\n0.129719 0.503327 0.618149 Fe\n0.625000 0.250000 0.625000 Fe\n0.625000 0.750000 0.625000 Fe\n0.623189 0.997335 0.630261 Cu\n0.625000 0.750000 0.125000 Cu\n0.626811 0.502665 0.619739 Cu\n0.384087 0.001289 0.380541 O\n0.378411 0.237377 0.376244 O\n0.852740 0.998908 0.378783 O\n0.371356 0.488121 0.395336 O\n0.366168 0.736017 0.389792 O\n0.374008 0.258731 0.857732 O\n0.875992 0.241269 0.392268 O\n0.856231 0.494577 0.383033 O\n0.397260 0.501092 0.871217 O\n0.374725 0.757647 0.857679 O\n0.871589 0.262623 0.873756 O\n0.875275 0.742353 0.392321 O\n0.865913 0.498711 0.869459 O\n0.393769 0.005423 0.866967 O\n0.883832 0.763983 0.860208 O\n0.878644 0.011879 0.854664 O\n",
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"formula_full": "Fe9 Cu3 O16",
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{
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{
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{
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{
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"structure_string": "Co4 Br8 O48\n1.0\n9.672078 0.000000 0.000000\n0.000000 9.672078 0.000000\n0.000000 0.000000 9.672078\nCo Br O\n4 8 48\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.261796 0.261796 0.261796 Br\n0.738204 0.738204 0.738204 Br\n0.238204 0.738204 0.761796 Br\n0.738204 0.761796 0.238204 Br\n0.761796 0.261796 0.238204 Br\n0.261796 0.238204 0.761796 Br\n0.761796 0.238204 0.738204 Br\n0.238204 0.761796 0.261796 Br\n0.126565 0.345712 0.187849 O\n0.873435 0.654288 0.812151 O\n0.373435 0.654288 0.687849 O\n0.873435 0.845712 0.312151 O\n0.187849 0.126565 0.345712 O\n0.626565 0.345712 0.312151 O\n0.126565 0.154288 0.687849 O\n0.812151 0.873435 0.654288 O\n0.626565 0.154288 0.812151 O\n0.687849 0.373435 0.654288 O\n0.373435 0.845712 0.187849 O\n0.312151 0.626565 0.345712 O\n0.312151 0.873435 0.845712 O\n0.687849 0.126565 0.154288 O\n0.812151 0.626565 0.154288 O\n0.187849 0.373435 0.845712 O\n0.345712 0.187849 0.126565 O\n0.654288 0.812151 0.873435 O\n0.845712 0.312151 0.873435 O\n0.154288 0.687849 0.126565 O\n0.154288 0.812151 0.626565 O\n0.845712 0.187849 0.373435 O\n0.654288 0.687849 0.373435 O\n0.345712 0.312151 0.626565 O\n0.176334 0.452407 0.467956 O\n0.823666 0.547593 0.532044 O\n0.323666 0.547593 0.967956 O\n0.823666 0.952407 0.032044 O\n0.467956 0.176334 0.452407 O\n0.676334 0.452407 0.032044 O\n0.176334 0.047593 0.967956 O\n0.532044 0.823666 0.547593 O\n0.676334 0.047593 0.532044 O\n0.967956 0.323666 0.547593 O\n0.323666 0.952407 0.467956 O\n0.032044 0.676334 0.452407 O\n0.032044 0.823666 0.952407 O\n0.967956 0.176334 0.047593 O\n0.532044 0.676334 0.047593 O\n0.467956 0.323666 0.952407 O\n0.452407 0.467956 0.176334 O\n0.547593 0.532044 0.823666 O\n0.952407 0.032044 0.823666 O\n0.047593 0.967956 0.176334 O\n0.047593 0.532044 0.676334 O\n0.952407 0.467956 0.323666 O\n0.547593 0.967956 0.323666 O\n0.452407 0.032044 0.676334 O\n",
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{
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"structure_string": "Na4 Cu16 P8 Cl4 O36\n1.0\n0.000000 6.468777 0.000000\n8.006927 0.000000 -2.811346\n-7.998447 0.000000 -13.919405\nNa Cu P Cl O\n4 16 8 4 36\ndirect\n0.001106 0.983483 0.326850 Na\n0.501106 0.516517 0.173150 Na\n0.998894 0.016517 0.673150 Na\n0.498894 0.483483 0.826850 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.760120 0.440569 0.335642 Cu\n0.260120 0.059431 0.164358 Cu\n0.239880 0.559431 0.664358 Cu\n0.739880 0.940569 0.835642 Cu\n0.748655 0.773132 0.444842 Cu\n0.248655 0.726868 0.055158 Cu\n0.251345 0.226868 0.555158 Cu\n0.751345 0.273132 0.944842 Cu\n0.996765 0.458865 0.152943 Cu\n0.496765 0.041135 0.347057 Cu\n0.003235 0.541135 0.847057 Cu\n0.503235 0.958865 0.652943 Cu\n0.246561 0.346767 0.308834 P\n0.746561 0.153233 0.191166 P\n0.753439 0.653233 0.691166 P\n0.253439 0.846767 0.808834 P\n0.264889 0.865425 0.483844 P\n0.764889 0.634575 0.016156 P\n0.735111 0.134575 0.516156 P\n0.235111 0.365425 0.983844 P\n0.280107 0.797087 0.209896 Cl\n0.780107 0.702913 0.290104 Cl\n0.719893 0.202913 0.790104 Cl\n0.219893 0.297087 0.709896 Cl\n0.056041 0.387044 0.367312 O\n0.556041 0.112956 0.132688 O\n0.943959 0.612956 0.632688 O\n0.443959 0.887044 0.867312 O\n0.443028 0.419668 0.354185 O\n0.943028 0.080332 0.145815 O\n0.556972 0.580332 0.645815 O\n0.056972 0.919668 0.854185 O\n0.750147 0.547947 0.453271 O\n0.250147 0.952053 0.046729 O\n0.249853 0.452053 0.546729 O\n0.749853 0.047947 0.953271 O\n0.772230 0.343729 0.212680 O\n0.272230 0.156271 0.287320 O\n0.227770 0.656271 0.787320 O\n0.727770 0.843729 0.712680 O\n0.218275 0.399076 0.222308 O\n0.718275 0.100924 0.277692 O\n0.781725 0.600924 0.777692 O\n0.281725 0.899076 0.722308 O\n0.448632 0.748829 0.488268 O\n0.948632 0.751171 0.011732 O\n0.551368 0.251171 0.511732 O\n0.051368 0.248829 0.988268 O\n0.058129 0.777566 0.483216 O\n0.558129 0.722434 0.016784 O\n0.941871 0.222434 0.516784 O\n0.441871 0.277566 0.983216 O\n0.219789 0.499886 0.067896 O\n0.719789 0.000114 0.432104 O\n0.780211 0.500114 0.932104 O\n0.280211 0.999886 0.567896 O\n0.279896 0.954694 0.408486 O\n0.779896 0.545306 0.091514 O\n0.720104 0.045306 0.591514 O\n0.220104 0.454694 0.908486 O\n",
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}