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{
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{
"id": "mp-1087545",
"created_at": "2022-09-04T14:46:24.174782Z",
"structure_string": "Zn3 Cr1 Te4\n1.0\n6.204317 0.000000 0.000000\n0.000000 6.204317 0.000000\n0.000000 0.000000 6.204317\nZn Cr Te\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cr\n0.749296 0.749296 0.250704 Te\n0.749296 0.250704 0.749296 Te\n0.250704 0.749296 0.749296 Te\n0.250704 0.250704 0.250704 Te\n",
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{
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"structure_string": "Sr2 Bi4 O8\n1.0\n2.192848 10.134489 0.000000\n-2.192848 10.134489 0.000000\n0.000000 0.781242 6.391952\nSr Bi O\n2 4 8\ndirect\n0.240968 0.240968 0.745868 Sr\n0.759032 0.759032 0.254132 Sr\n0.413851 0.413851 0.276587 Bi\n0.586149 0.586149 0.723413 Bi\n0.099205 0.099205 0.159470 Bi\n0.900795 0.900795 0.840530 Bi\n0.098300 0.098300 0.820029 O\n0.901700 0.901700 0.179971 O\n0.201001 0.201001 0.135696 O\n0.798999 0.798999 0.864304 O\n0.315275 0.315275 0.403320 O\n0.684725 0.684725 0.596680 O\n0.591193 0.591193 0.059419 O\n0.408807 0.408807 0.940581 O\n",
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"elements": [
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"Bi",
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],
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"volume": 284.10173461502916,
"volume_molar": 12.220718828656215,
"formula_full": "Sr2 Bi4 O8",
"formula_reduced": "Sr(BiO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:32.332000Z",
"spacegroup": 12
},
{
"id": "mp-1080029",
"created_at": "2022-09-04T14:46:24.181428Z",
"structure_string": "Ba2 Mn2 Se2 O1 F2\n1.0\n4.320332 -0.000166 -0.000021\n-0.000166 4.320411 -0.000022\n-2.160132 -2.160174 10.010068\nBa Mn Se O F\n2 2 2 1 2\ndirect\n0.328616 0.328616 0.657249 Ba\n0.671383 0.671383 0.342751 Ba\n0.500004 0.000001 0.999998 Mn\n0.000000 0.500002 0.000003 Mn\n0.906422 0.906422 0.813030 Se\n0.093577 0.093577 0.186970 Se\n0.499999 0.500000 0.000000 O\n0.749999 0.249998 0.499997 F\n0.250000 0.750000 0.500002 F\n",
"nsites": 9,
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"elements": [
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"O",
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],
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"density": 5.300809103539581,
"density_atomic": 0.04816862287585624,
"volume": 186.84362272916687,
"volume_molar": 12.502206624259758,
"formula_full": "Ba2 Mn2 Se2 O1 F2",
"formula_reduced": "Ba2Mn2Se2OF2",
"formula_anonymous": "AB2C2D2E2",
"energy": -60.84928298,
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"updated_at": "2021-11-28T01:37:35.491000Z",
"spacegroup": 139
},
{
"id": "mp-862704",
"created_at": "2022-09-04T14:46:24.183048Z",
"structure_string": "Sc1 Zn2 Pt1\n1.0\n0.000000 3.157661 3.157661\n3.157661 0.000000 3.157661\n3.157661 3.157661 0.000000\nSc Zn Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Pt\n",
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"elements": [
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"Zn",
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],
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"density": 9.779803773493592,
"density_atomic": 0.0635233635781356,
"volume": 62.968957792669194,
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"formula_full": "Sc1 Zn2 Pt1",
"formula_reduced": "ScZn2Pt",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:34.074000Z",
"spacegroup": 225
},
{
"id": "mp-7112",
"created_at": "2022-09-04T14:46:24.187942Z",
"structure_string": "Sr2 Cu3 S2 O2\n1.0\n-1.967351 1.967351 9.207852\n1.967351 -1.967351 9.207852\n1.967351 1.967351 -9.207852\nSr Cu S O\n2 3 2 2\ndirect\n0.591760 0.591760 0.000000 Sr\n0.408240 0.408240 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.174116 0.174116 0.000000 S\n0.825884 0.825884 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 9,
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"elements": [
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"S",
"O"
],
"chemical_system": "Cu-O-S-Sr",
"density": 5.381649916499467,
"density_atomic": 0.0631335902338704,
"volume": 142.5548581454126,
"volume_molar": 9.538726908594523,
"formula_full": "Sr2 Cu3 S2 O2",
"formula_reduced": "Sr2Cu3(SO)2",
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"energy": -48.16293803,
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"updated_at": "2021-11-28T01:37:31.170000Z",
"spacegroup": 139
},
{
"id": "mp-1212742",
"created_at": "2022-09-04T14:46:24.165998Z",
"structure_string": "H28 C8 S4 I4 N16\n1.0\n0.000000 -8.111768 0.000000\n-12.227796 0.000000 5.579088\n1.041905 0.000000 -10.840627\nH C S I N\n28 8 4 4 16\ndirect\n0.961543 0.870342 0.745230 H\n0.038457 0.129658 0.254770 H\n0.461543 0.129658 0.754770 H\n0.538457 0.870342 0.245230 H\n0.430315 0.899973 0.884261 H\n0.569685 0.100027 0.115739 H\n0.930315 0.100027 0.615739 H\n0.069685 0.899973 0.384261 H\n0.724895 0.576051 0.920408 H\n0.275105 0.423949 0.079592 H\n0.224895 0.423949 0.579592 H\n0.775105 0.576051 0.420408 H\n0.517150 0.609591 0.915834 H\n0.482850 0.390409 0.084166 H\n0.017150 0.390409 0.584166 H\n0.982850 0.609591 0.415834 H\n0.415353 0.775047 0.715833 H\n0.584647 0.224953 0.284167 H\n0.915353 0.224953 0.784167 H\n0.084647 0.775047 0.215833 H\n0.607631 0.701852 0.581268 H\n0.392369 0.298148 0.418732 H\n0.107631 0.298148 0.918732 H\n0.892369 0.701852 0.081268 H\n0.596750 0.227645 0.897075 H\n0.403250 0.772355 0.102925 H\n0.096750 0.772355 0.602925 H\n0.903250 0.227645 0.397075 H\n0.854839 0.729446 0.587376 C\n0.145161 0.270554 0.412624 C\n0.354839 0.270554 0.912624 C\n0.645161 0.729446 0.087376 C\n0.647639 0.844471 0.776443 C\n0.352361 0.155529 0.223557 C\n0.147639 0.155529 0.723557 C\n0.852361 0.844471 0.276443 C\n0.765572 0.951745 0.896607 S\n0.234428 0.048255 0.103393 S\n0.265572 0.048255 0.603393 S\n0.734428 0.951745 0.396607 S\n0.662496 0.362110 0.564467 I\n0.337504 0.637890 0.435533 I\n0.162496 0.637890 0.935533 I\n0.837504 0.362110 0.064467 I\n0.486350 0.836364 0.796106 N\n0.513650 0.163636 0.203894 N\n0.986350 0.163636 0.703894 N\n0.013650 0.836364 0.296106 N\n0.701143 0.754011 0.647060 N\n0.298857 0.245989 0.352940 N\n0.201143 0.245989 0.852940 N\n0.798857 0.754011 0.147060 N\n0.981938 0.797955 0.647968 N\n0.018062 0.202045 0.352032 N\n0.481938 0.202045 0.852032 N\n0.518062 0.797955 0.147968 N\n0.630574 0.632859 0.962328 N\n0.369426 0.367141 0.037672 N\n0.130574 0.367141 0.537672 N\n0.869426 0.632859 0.462328 N\n",
"nsites": 60,
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"elements": [
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"I",
"N"
],
"chemical_system": "C-H-I-N-S",
"density": 1.5897551312651328,
"density_atomic": 0.05835902019654341,
"volume": 1028.1187003813643,
"volume_molar": 10.319125886141403,
"formula_full": "H28 C8 S4 I4 N16",
"formula_reduced": "H7C2SIN4",
"formula_anonymous": "ABC2D4E7",
"energy": -348.14888563999995,
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"updated_at": "2021-11-28T01:37:37.643000Z",
"spacegroup": 14
},
{
"id": "mp-764870",
"created_at": "2022-09-04T14:46:24.168294Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.470692 0.000000 0.014114\n0.000000 6.098325 0.000000\n0.019259 0.000000 14.317688\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.998155 0.500431 0.666922 Li\n0.999910 0.000585 0.000032 Li\n0.999910 0.499415 0.000032 Li\n0.999341 0.001119 0.333341 Li\n0.999341 0.498881 0.333341 Li\n0.998155 0.999569 0.666922 Li\n0.500874 0.000102 0.500577 Li\n0.500874 0.499898 0.500577 Li\n0.501277 0.001537 0.166794 Li\n0.501277 0.498463 0.166794 Li\n0.500782 0.000442 0.833235 Li\n0.500782 0.499558 0.833235 Li\n0.218341 0.750000 0.159865 Mn\n0.218559 0.750000 0.493105 Mn\n0.281791 0.250000 0.659536 Mn\n0.719744 0.750000 0.007094 Mn\n0.217835 0.750000 0.825184 Fe\n0.280429 0.250000 0.992821 Fe\n0.281485 0.250000 0.325750 Fe\n0.720019 0.750000 0.341349 Fe\n0.720047 0.750000 0.673318 Co\n0.781146 0.250000 0.839209 Co\n0.779533 0.250000 0.507353 Co\n0.780317 0.250000 0.173158 Co\n0.093183 0.250000 0.807472 P\n0.093562 0.250000 0.138249 P\n0.092664 0.250000 0.471406 P\n0.407476 0.750000 0.306263 P\n0.407907 0.750000 0.639670 P\n0.404749 0.750000 0.971837 P\n0.595373 0.250000 0.360536 P\n0.594054 0.250000 0.028222 P\n0.597376 0.250000 0.694382 P\n0.905674 0.750000 0.859357 P\n0.904349 0.750000 0.194651 P\n0.903348 0.750000 0.527543 P\n0.040872 0.750000 0.237025 O\n0.040044 0.750000 0.569558 O\n0.042243 0.750000 0.901469 O\n0.095934 0.250000 0.578794 O\n0.096751 0.250000 0.914192 O\n0.097469 0.250000 0.245982 O\n0.163978 0.049287 0.093065 O\n0.163978 0.450713 0.093065 O\n0.163439 0.049082 0.426280 O\n0.163439 0.450918 0.426280 O\n0.163897 0.046918 0.763234 O\n0.163897 0.453082 0.763234 O\n0.337861 0.548552 0.594675 O\n0.337861 0.951448 0.594675 O\n0.336454 0.547189 0.263025 O\n0.336454 0.952811 0.263025 O\n0.333837 0.547134 0.928275 O\n0.333837 0.952866 0.928275 O\n0.405621 0.750000 0.413811 O\n0.404252 0.750000 0.079187 O\n0.402973 0.750000 0.746914 O\n0.457748 0.250000 0.402004 O\n0.456297 0.250000 0.067839 O\n0.460458 0.250000 0.736474 O\n0.544294 0.750000 0.263955 O\n0.541724 0.750000 0.929615 O\n0.546031 0.750000 0.599040 O\n0.597780 0.250000 0.253396 O\n0.598353 0.250000 0.920604 O\n0.597888 0.250000 0.586605 O\n0.664467 0.049132 0.073923 O\n0.666193 0.047581 0.405284 O\n0.668026 0.046737 0.738465 O\n0.668026 0.453263 0.738465 O\n0.664467 0.450868 0.073923 O\n0.666193 0.452419 0.405284 O\n0.835153 0.545804 0.903474 O\n0.835153 0.954196 0.903474 O\n0.833136 0.546033 0.238229 O\n0.832141 0.546862 0.571895 O\n0.833136 0.953967 0.238229 O\n0.832141 0.953138 0.571895 O\n0.903342 0.750000 0.751852 O\n0.902883 0.750000 0.420362 O\n0.904878 0.750000 0.087415 O\n0.956044 0.250000 0.764998 O\n0.954923 0.250000 0.098780 O\n0.954394 0.250000 0.431344 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.45429100129272,
"density_atomic": 0.09188005122977583,
"volume": 914.2354501950679,
"volume_molar": 6.554350677210318,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"energy": -579.49014576,
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"spacegroup": 6
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{
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"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n16.966870 0.101907 0.045512\n0.447549 5.154946 0.005400\n0.017776 0.004785 6.437518\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.057730 0.771734 0.250575 Li\n0.442601 0.223370 0.757366 Li\n0.641224 0.246059 0.452261 Li\n0.944023 0.225911 0.750813 Li\n0.166935 0.801685 0.750031 Fe\n0.333554 0.204775 0.247808 Fe\n0.669088 0.803296 0.757467 Fe\n0.831264 0.197700 0.254078 Fe\n0.212410 0.734158 0.249708 P\n0.287699 0.271016 0.748187 P\n0.711438 0.735216 0.255899 P\n0.788253 0.276332 0.747935 P\n0.021451 0.702553 0.751552 C\n0.477931 0.284934 0.259831 C\n0.524308 0.703853 0.740138 C\n0.978213 0.294270 0.247950 C\n0.033362 0.945807 0.751614 O\n0.044341 0.386820 0.249652 O\n0.085476 0.541305 0.750928 O\n0.155879 0.799222 0.062850 O\n0.155652 0.799625 0.437473 O\n0.213503 0.121365 0.749163 O\n0.239655 0.440598 0.249824 O\n0.259567 0.564127 0.748448 O\n0.285775 0.884676 0.248770 O\n0.343627 0.207368 0.560688 O\n0.343106 0.207514 0.935729 O\n0.420302 0.467910 0.246697 O\n0.458470 0.610192 0.741936 O\n0.453323 0.055082 0.248609 O\n0.535742 0.946379 0.750772 O\n0.548822 0.328293 0.282262 O\n0.588705 0.542117 0.729114 O\n0.662676 0.795767 0.058246 O\n0.658757 0.840753 0.440342 O\n0.710926 0.140089 0.733137 O\n0.732003 0.434928 0.282832 O\n0.763422 0.570944 0.741072 O\n0.789413 0.868156 0.251620 O\n0.846273 0.199122 0.565950 O\n0.838726 0.204183 0.942409 O\n0.914146 0.454480 0.246784 O\n0.955336 0.610263 0.752017 O\n0.966986 0.050537 0.247475 O\n",
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"formula_full": "Li4 Fe4 P4 C4 O28",
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{
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"structure_string": "Pr2 Cu1 Si3 Rh2\n1.0\n-4.172582 0.000000 0.000000\n0.000000 0.000000 -4.112012\n-2.086291 -8.618639 0.000000\nPr Cu Si Rh\n2 1 3 2\ndirect\n0.102416 0.750000 0.795169 Pr\n0.897271 0.250000 0.205457 Pr\n0.465613 0.750000 0.068774 Cu\n0.534176 0.250000 0.931648 Si\n0.324458 0.750000 0.351085 Si\n0.676428 0.250000 0.647143 Si\n0.750180 0.750000 0.499640 Rh\n0.249458 0.250000 0.501084 Rh\n",
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{
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}