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{
"id": "mp-1074195",
"created_at": "2022-09-04T14:43:13.292361Z",
"structure_string": "Mg8 Si14\n1.0\n4.620362 0.000000 0.000000\n0.000000 6.148912 0.000000\n0.000000 0.073255 13.845719\nMg Si\n8 14\ndirect\n0.000000 0.089604 0.088823 Mg\n0.000000 0.374719 0.539874 Mg\n0.500000 0.983547 0.726011 Mg\n0.500000 0.584586 0.321810 Mg\n0.000000 0.563248 0.172985 Mg\n0.500000 0.579506 0.861002 Mg\n0.500000 0.716675 0.541182 Mg\n0.500000 0.114721 0.420021 Mg\n0.000000 0.307313 0.916212 Si\n0.000000 0.683226 0.979175 Si\n0.500000 0.795343 0.045106 Si\n0.500000 0.168573 0.966067 Si\n0.000000 0.752712 0.426194 Si\n0.000000 0.958879 0.579175 Si\n0.000000 0.893271 0.833815 Si\n0.500000 0.972344 0.206637 Si\n0.000000 0.329829 0.346390 Si\n0.000000 0.258074 0.743320 Si\n0.500000 0.419815 0.680306 Si\n0.500000 0.336067 0.126442 Si\n0.000000 0.961364 0.282124 Si\n0.000000 0.660232 0.693729 Si\n",
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{
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"structure_string": "Li4 Fe3 Cu1 P4 O16\n1.0\n6.097733 0.000000 0.000000\n0.000000 4.757135 0.000000\n0.000000 0.203136 10.334110\nLi Fe Cu P O\n4 3 1 4 16\ndirect\n0.250096 0.996755 0.003795 Li\n0.749904 0.996755 0.003795 Li\n0.748527 0.500670 0.497914 Li\n0.251473 0.500670 0.497914 Li\n0.000000 0.473709 0.781985 Fe\n0.500000 0.519157 0.219867 Fe\n0.500000 0.972952 0.719084 Fe\n0.000000 0.048573 0.286019 Cu\n0.500000 0.078695 0.406340 P\n0.500000 0.413464 0.905374 P\n0.000000 0.583404 0.099050 P\n0.000000 0.923584 0.590830 P\n0.500000 0.205363 0.543735 O\n0.299808 0.216490 0.333029 O\n0.700192 0.216490 0.333029 O\n0.000000 0.245982 0.594337 O\n0.000000 0.255892 0.107140 O\n0.297447 0.282704 0.834023 O\n0.702553 0.282704 0.834023 O\n0.500000 0.286008 0.044146 O\n0.000000 0.697960 0.956647 O\n0.794348 0.714010 0.164362 O\n0.205652 0.714010 0.164362 O\n0.500000 0.737170 0.902169 O\n0.500000 0.757326 0.406201 O\n0.797932 0.784390 0.660757 O\n0.202068 0.784390 0.660757 O\n0.000000 0.810720 0.449316 O\n",
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"density_atomic": 0.09340520351513322,
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"volume_molar": 6.447328985289681,
"formula_full": "Li4 Fe3 Cu1 P4 O16",
"formula_reduced": "Li4Fe3Cu(PO4)4",
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"spacegroup": 6
},
{
"id": "mp-1221789",
"created_at": "2022-09-04T14:43:14.437358Z",
"structure_string": "Mn3 Cr1 As4\n1.0\n3.425948 0.000000 0.000000\n0.000000 5.548631 0.000000\n0.000000 0.026889 6.062893\nMn Cr As\n3 1 4\ndirect\n0.500000 0.003177 0.193017 Mn\n0.000000 0.497045 0.693715 Mn\n0.000000 0.996064 0.806074 Mn\n0.500000 0.503119 0.305227 Cr\n0.500000 0.698626 0.918913 As\n0.500000 0.199481 0.581323 As\n0.000000 0.299739 0.080484 As\n0.000000 0.802749 0.421247 As\n",
"nsites": 8,
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"elements": [
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"density": 7.4416643798517725,
"density_atomic": 0.06941342477421175,
"volume": 115.25148090621418,
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"formula_full": "Mn3 Cr1 As4",
"formula_reduced": "Mn3CrAs4",
"formula_anonymous": "AB3C4",
"energy": -57.77148045,
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"updated_at": "2021-11-28T01:36:15.709000Z",
"spacegroup": 6
},
{
"id": "mp-626489",
"created_at": "2022-09-04T14:43:14.598981Z",
"structure_string": "V4 H2 O8\n1.0\n4.568913 -0.119272 3.019025\n-0.118812 4.834077 3.019009\n-4.568909 0.119270 3.019010\nV H O\n4 2 8\ndirect\n0.006351 0.000167 0.993486 V\n0.227350 0.529967 0.742335 V\n0.727702 0.529964 0.242686 V\n0.507596 0.999289 0.493107 V\n0.517532 0.042321 0.939019 H\n0.018660 0.042318 0.440157 H\n0.545256 0.167466 0.786549 O\n0.045979 0.167465 0.287283 O\n0.961344 0.824529 0.712587 O\n0.462885 0.824512 0.214141 O\n0.982031 0.328026 0.689953 O\n0.482220 0.327792 0.189978 O\n0.025210 0.675085 0.299703 O\n0.524920 0.675521 0.799562 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10504727667526162,
"volume": 133.27332647831474,
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"formula_full": "V4 H2 O8",
"formula_reduced": "V2HO4",
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"updated_at": "2021-11-28T01:36:10.166000Z",
"spacegroup": 6
},
{
"id": "mp-1227862",
"created_at": "2022-09-04T14:43:14.725414Z",
"structure_string": "Ba4 Sn8 S12\n1.0\n0.000000 4.273575 0.000000\n-0.072859 0.000000 13.155458\n11.984593 0.000000 -0.061039\nBa Sn S\n4 8 12\ndirect\n0.250000 0.146462 0.608239 Ba\n0.250000 0.477039 0.614134 Ba\n0.250000 0.809086 0.609952 Ba\n0.250000 0.023573 0.095233 Ba\n0.250000 0.366246 0.125111 Sn\n0.250000 0.700467 0.121588 Sn\n0.750000 0.210831 0.356967 Sn\n0.750000 0.539610 0.358875 Sn\n0.750000 0.871532 0.367210 Sn\n0.750000 0.295467 0.871885 Sn\n0.750000 0.624957 0.873119 Sn\n0.750000 0.961737 0.862051 Sn\n0.250000 0.164884 0.873693 S\n0.250000 0.497133 0.875731 S\n0.250000 0.835974 0.878488 S\n0.250000 0.995759 0.368998 S\n0.250000 0.342291 0.357971 S\n0.250000 0.670380 0.348358 S\n0.750000 0.189561 0.153037 S\n0.750000 0.503920 0.153276 S\n0.750000 0.837405 0.156516 S\n0.750000 0.978379 0.654771 S\n0.750000 0.311721 0.657038 S\n0.750000 0.645587 0.657755 S\n",
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"elements": [
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"S"
],
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"density": 4.642673800283255,
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"volume": 673.7648370256168,
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"formula_full": "Ba4 Sn8 S12",
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"updated_at": "2021-11-28T01:36:09.318000Z",
"spacegroup": 6
},
{
"id": "mp-1074233",
"created_at": "2022-09-04T14:43:14.878416Z",
"structure_string": "Mg8 Si14\n1.0\n3.950515 0.000000 0.000000\n0.000000 6.859053 0.000000\n0.000000 3.228733 14.584357\nMg Si\n8 14\ndirect\n0.500000 0.215808 0.072823 Mg\n0.500000 0.382840 0.497969 Mg\n0.000000 0.150637 0.648835 Mg\n0.000000 0.622353 0.344511 Mg\n0.500000 0.710969 0.155007 Mg\n0.000000 0.280833 0.902266 Mg\n0.000000 0.661575 0.580866 Mg\n0.000000 0.102565 0.422755 Mg\n0.000000 0.580234 0.040070 Si\n0.000000 0.938914 0.042588 Si\n0.500000 0.579098 0.934241 Si\n0.000000 0.890702 0.873075 Si\n0.500000 0.775971 0.445977 Si\n0.500000 0.983439 0.556589 Si\n0.500000 0.089924 0.798382 Si\n0.000000 0.992326 0.201268 Si\n0.500000 0.347235 0.302884 Si\n0.000000 0.622783 0.777228 Si\n0.500000 0.409347 0.690140 Si\n0.000000 0.368410 0.196328 Si\n0.500000 0.984886 0.298314 Si\n0.500000 0.812769 0.714295 Si\n",
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"elements": [
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"density": 2.4691818160704058,
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"volume": 395.1892846159695,
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"spacegroup": 6
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{
"id": "mp-1075384",
"created_at": "2022-09-04T14:43:15.756365Z",
"structure_string": "Mg10 Si12\n1.0\n3.753045 0.000000 0.000000\n0.000000 7.204910 0.000000\n0.000000 0.004105 14.999094\nMg Si\n10 12\ndirect\n0.500000 0.883871 0.065817 Mg\n0.500000 0.478552 0.515271 Mg\n0.500000 0.868383 0.317180 Mg\n0.000000 0.176203 0.610504 Mg\n0.000000 0.279026 0.797303 Mg\n0.000000 0.620892 0.177544 Mg\n0.000000 0.214505 0.354016 Mg\n0.500000 0.836479 0.630780 Mg\n0.000000 0.681149 0.931996 Mg\n0.000000 0.210401 0.016079 Mg\n0.500000 0.495150 0.058212 Si\n0.500000 0.387040 0.908199 Si\n0.500000 0.088901 0.478866 Si\n0.000000 0.868998 0.486076 Si\n0.000000 0.019982 0.190199 Si\n0.500000 0.018443 0.885948 Si\n0.000000 0.534266 0.665966 Si\n0.000000 0.597376 0.387950 Si\n0.500000 0.482387 0.295144 Si\n0.500000 0.607481 0.773684 Si\n0.000000 0.906145 0.783110 Si\n0.500000 0.240745 0.173782 Si\n",
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{
"id": "mp-697828",
"created_at": "2022-09-04T14:43:16.082490Z",
"structure_string": "Na8 La8 Co8 W8 O48\n1.0\n11.843093 0.000000 0.000000\n0.000000 7.285475 0.000000\n0.000000 0.550950 14.399906\nNa La Co W O\n8 8 8 8 48\ndirect\n0.000000 0.501519 0.319403 Na\n0.000000 0.059120 0.796527 Na\n0.254323 0.946526 0.707373 Na\n0.275310 0.975166 0.203609 Na\n0.500000 0.039198 0.296266 Na\n0.500000 0.054785 0.795470 Na\n0.724690 0.975166 0.203609 Na\n0.745677 0.946526 0.707373 Na\n0.000000 0.024126 0.297372 La\n0.000000 0.513343 0.818390 La\n0.232021 0.511941 0.196407 La\n0.250370 0.489195 0.681155 La\n0.500000 0.491575 0.310929 La\n0.500000 0.510412 0.817456 La\n0.767979 0.511941 0.196407 La\n0.749630 0.489195 0.681155 La\n0.000000 0.753469 0.129935 Co\n0.000000 0.741075 0.625574 Co\n0.249989 0.244470 0.372076 Co\n0.251422 0.261993 0.875756 Co\n0.500000 0.744927 0.126823 Co\n0.500000 0.739023 0.621807 Co\n0.750011 0.244470 0.372076 Co\n0.748578 0.261993 0.875756 Co\n0.000000 0.258060 0.053274 W\n0.000000 0.225980 0.555450 W\n0.250812 0.752919 0.442022 W\n0.250202 0.768254 0.946712 W\n0.500000 0.237222 0.053758 W\n0.500000 0.229068 0.554068 W\n0.749188 0.752919 0.442022 W\n0.749798 0.768254 0.946712 W\n0.874743 0.754378 0.513958 O\n0.874185 0.744402 0.020338 O\n0.872331 0.260919 0.273264 O\n0.867376 0.301681 0.777962 O\n0.000000 0.044743 0.123764 O\n0.000000 0.461404 0.122807 O\n0.000000 0.029711 0.637949 O\n0.000000 0.440910 0.615954 O\n0.127669 0.260919 0.273264 O\n0.132624 0.301681 0.777962 O\n0.125257 0.754378 0.513958 O\n0.125815 0.744402 0.020338 O\n0.123639 0.268831 0.979846 O\n0.124360 0.219010 0.482507 O\n0.119759 0.700962 0.723809 O\n0.116798 0.757935 0.232120 O\n0.250308 0.538499 0.380250 O\n0.254393 0.958931 0.367047 O\n0.261104 0.561405 0.880725 O\n0.241744 0.970571 0.868503 O\n0.381144 0.702159 0.228544 O\n0.383650 0.702001 0.721947 O\n0.377270 0.238380 0.979407 O\n0.375252 0.235875 0.480519 O\n0.373145 0.748162 0.517753 O\n0.374793 0.774190 0.019178 O\n0.363741 0.287175 0.266167 O\n0.367506 0.294869 0.775779 O\n0.500000 0.035005 0.133957 O\n0.500000 0.455499 0.110978 O\n0.500000 0.030187 0.634295 O\n0.500000 0.438041 0.618331 O\n0.636259 0.287175 0.266167 O\n0.632494 0.294869 0.775779 O\n0.626855 0.748162 0.517753 O\n0.625207 0.774190 0.019178 O\n0.622730 0.238380 0.979407 O\n0.624748 0.235875 0.480519 O\n0.618856 0.702159 0.228544 O\n0.616350 0.702001 0.721947 O\n0.749692 0.538499 0.380250 O\n0.745607 0.958931 0.367047 O\n0.738896 0.561405 0.880725 O\n0.758256 0.970571 0.868503 O\n0.883202 0.757935 0.232120 O\n0.880241 0.700962 0.723809 O\n0.876361 0.268831 0.979846 O\n0.875640 0.219010 0.482507 O\n",
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"formula_full": "Na8 La8 Co8 W8 O48",
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"spacegroup": 6
},
{
"id": "mp-1233785",
"created_at": "2022-09-04T14:43:16.189588Z",
"structure_string": "Mg1 Mn2 Fe2 P4 O16\n1.0\n10.222434 -0.000416 -0.003105\n-0.000242 5.987340 0.000345\n-0.001239 0.000294 5.068428\nMg Mn Fe P O\n1 2 2 4 16\ndirect\n0.056259 0.750006 0.075919 Mg\n0.238424 0.749992 0.492762 Mn\n0.302378 0.249973 0.894237 Mn\n0.716713 0.750054 0.062326 Fe\n0.769312 0.249999 0.537575 Fe\n0.092874 0.249996 0.377429 P\n0.410617 0.749984 0.937479 P\n0.600925 0.250034 0.094751 P\n0.896195 0.749993 0.595851 P\n0.042698 0.750007 0.689512 O\n0.145647 0.249974 0.663389 O\n0.145949 0.035517 0.228792 O\n0.145939 0.464525 0.228807 O\n0.330615 0.554510 0.794508 O\n0.330653 0.945484 0.794458 O\n0.387333 0.749999 0.231095 O\n0.449992 0.250006 0.135837 O\n0.550398 0.749942 0.846910 O\n0.628676 0.249980 0.798559 O\n0.668290 0.052126 0.247226 O\n0.668271 0.447974 0.247152 O\n0.826050 0.544820 0.718450 O\n0.826040 0.955088 0.718559 O\n0.895236 0.750046 0.290197 O\n0.943266 0.249975 0.366917 O\n",
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{
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}