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{
"id": "mp-1265277",
"created_at": "2022-09-04T14:39:16.932533Z",
"structure_string": "Ca12 Mn8 Si12 O48\n1.0\n9.946672 -0.189497 -3.632722\n-5.028039 8.708819 -3.323275\n-0.109406 0.189497 10.588720\nCa Mn Si O\n12 8 12 48\ndirect\n0.378878 0.750000 0.128878 Ca\n0.121122 0.250000 0.371122 Ca\n0.378878 0.128878 0.250000 Ca\n0.121122 0.371122 0.750000 Ca\n0.878878 0.750000 0.628878 Ca\n0.750000 0.125000 0.375000 Ca\n0.750000 0.625000 0.875000 Ca\n0.621122 0.250000 0.871122 Ca\n0.250000 0.875000 0.625000 Ca\n0.878878 0.628878 0.250000 Ca\n0.621122 0.871122 0.750000 Ca\n0.250000 0.375000 0.125000 Ca\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.250000 0.125000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.374400 0.250000 0.624400 Si\n0.625600 0.375600 0.250000 Si\n0.125600 0.750000 0.875600 Si\n0.874400 0.124400 0.750000 Si\n0.750000 0.375000 0.625000 Si\n0.374400 0.624400 0.750000 Si\n0.125600 0.875600 0.250000 Si\n0.874400 0.250000 0.124400 Si\n0.625600 0.750000 0.375600 Si\n0.250000 0.625000 0.375000 Si\n0.298975 0.493987 0.386962 O\n0.011116 0.298654 0.891657 O\n0.118583 0.607594 0.918040 O\n0.201025 0.587986 0.195012 O\n0.201025 0.113038 0.006013 O\n0.593004 0.201346 0.212462 O\n0.607026 0.195012 0.493987 O\n0.189554 0.200544 0.581960 O\n0.892974 0.386962 0.587986 O\n0.310446 0.918040 0.299456 O\n0.906996 0.287538 0.298654 O\n0.011116 0.212462 0.119457 O\n0.189554 0.489010 0.607594 O\n0.593004 0.891657 0.380543 O\n0.118583 0.010990 0.200544 O\n0.488884 0.608343 0.201346 O\n0.381417 0.581960 0.892406 O\n0.892974 0.006013 0.304988 O\n0.607026 0.912014 0.113038 O\n0.107026 0.613038 0.412014 O\n0.906996 0.119457 0.608343 O\n0.381417 0.299456 0.489010 O\n0.310446 0.892406 0.010990 O\n0.298975 0.304988 0.912014 O\n0.701025 0.506013 0.613038 O\n0.988884 0.701346 0.108343 O\n0.881417 0.392406 0.081960 O\n0.798975 0.412014 0.804988 O\n0.798975 0.886962 0.993987 O\n0.406996 0.798654 0.787538 O\n0.392974 0.804988 0.506013 O\n0.810446 0.799456 0.418040 O\n0.701025 0.695012 0.087986 O\n0.689554 0.107594 0.989010 O\n0.618583 0.700544 0.510990 O\n0.511116 0.619457 0.712462 O\n0.093004 0.880543 0.391657 O\n0.392974 0.087986 0.886962 O\n0.107026 0.993987 0.695012 O\n0.618583 0.418040 0.107594 O\n0.511116 0.391657 0.798654 O\n0.881417 0.989010 0.799456 O\n0.406996 0.108343 0.619457 O\n0.810446 0.510990 0.392406 O\n0.988884 0.787538 0.880543 O\n0.093004 0.712462 0.701346 O\n0.689554 0.081960 0.700544 O\n0.488884 0.380543 0.287538 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.6824345920291317,
"density_atomic": 0.08759051337176231,
"volume": 913.34091924378,
"volume_molar": 6.875334471942295,
"formula_full": "Ca12 Mn8 Si12 O48",
"formula_reduced": "Ca3Mn2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -645.4314946500001,
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"updated_at": "2021-11-28T01:34:25.822000Z",
"spacegroup": 142
},
{
"id": "mp-1196670",
"created_at": "2022-09-04T14:39:38.273336Z",
"structure_string": "Li6 Eu4 B6 O18\n1.0\n0.128828 0.000000 6.755944\n6.543433 0.000000 -1.976340\n0.000000 11.158745 0.000000\nLi Eu B O\n6 4 6 18\ndirect\n0.320611 0.466424 0.782980 Li\n0.679389 0.533576 0.282980 Li\n0.063305 0.659035 0.841263 Li\n0.936695 0.340965 0.341263 Li\n0.640912 0.754546 0.900687 Li\n0.359088 0.245454 0.400687 Li\n0.975773 0.986703 0.629871 Eu\n0.024227 0.013297 0.129871 Eu\n0.394118 0.792651 0.477780 Eu\n0.605882 0.207349 0.977780 Eu\n0.073741 0.452012 0.636369 B\n0.926259 0.547988 0.136369 B\n0.693529 0.526142 0.726521 B\n0.306471 0.473858 0.226521 B\n0.246989 0.599459 0.012374 B\n0.753011 0.400541 0.512374 B\n0.211992 0.638437 0.645734 O\n0.788008 0.361563 0.145734 O\n0.961440 0.394958 0.526099 O\n0.038560 0.605042 0.026099 O\n0.046915 0.311881 0.726135 O\n0.953085 0.688119 0.226135 O\n0.662700 0.486380 0.601921 O\n0.337300 0.513620 0.101921 O\n0.823361 0.708378 0.764546 O\n0.176639 0.291622 0.264546 O\n0.574350 0.392021 0.804891 O\n0.425650 0.607979 0.304891 O\n0.215945 0.013920 0.490819 O\n0.784055 0.986080 0.990819 O\n0.699458 0.942920 0.531705 O\n0.300542 0.057080 0.031705 O\n0.337400 0.661092 0.906806 O\n0.662600 0.338908 0.406806 O\n",
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"elements": [
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],
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"density_atomic": 0.0685295287830177,
"volume": 496.1364918713047,
"volume_molar": 8.787658206534097,
"formula_full": "Li6 Eu4 B6 O18",
"formula_reduced": "Li3Eu2(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -272.73735385,
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"updated_at": "2021-11-28T01:34:25.823000Z",
"spacegroup": 4
},
{
"id": "mp-1102952",
"created_at": "2022-09-04T14:39:25.135914Z",
"structure_string": "Dy4 As4 Se4\n1.0\n3.914512 0.000000 0.000000\n0.000000 3.939987 0.000000\n0.000000 0.000000 17.589920\nDy As Se\n4 4 4\ndirect\n0.750000 0.729595 0.639278 Dy\n0.250000 0.270405 0.360722 Dy\n0.750000 0.770405 0.139278 Dy\n0.250000 0.229595 0.860722 Dy\n0.250000 0.714077 0.997855 As\n0.750000 0.285923 0.002145 As\n0.250000 0.785923 0.497855 As\n0.750000 0.214077 0.502145 As\n0.750000 0.731269 0.812289 Se\n0.250000 0.268731 0.187711 Se\n0.750000 0.768731 0.312289 Se\n0.250000 0.231269 0.687711 Se\n",
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"elements": [
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],
"chemical_system": "As-Dy-Se",
"density": 7.746116509727011,
"density_atomic": 0.044232854231462816,
"volume": 271.29155937362964,
"volume_molar": 13.61463297956579,
"formula_full": "Dy4 As4 Se4",
"formula_reduced": "DyAsSe",
"formula_anonymous": "ABC",
"energy": -70.15270686000001,
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"spacegroup": 62
},
{
"id": "mp-1247587",
"created_at": "2022-09-04T14:39:30.944774Z",
"structure_string": "Ca32 Mn28 Al4 O86\n1.0\n10.911723 0.007775 -0.129883\n0.012576 15.271223 -0.017575\n-0.126543 -0.011493 10.839343\nCa Mn Al O\n32 28 4 86\ndirect\n0.002006 0.113506 0.503582 Ca\n0.008928 0.113458 0.007899 Ca\n0.008480 0.623483 0.505951 Ca\n0.015742 0.619715 0.993654 Ca\n0.538320 0.125133 0.496305 Ca\n0.529811 0.123797 -0.000021 Ca\n0.529959 0.634995 0.484714 Ca\n0.539435 0.630406 0.987132 Ca\n0.498997 0.358965 0.999894 Ca\n0.510514 0.360201 0.489527 Ca\n0.499623 0.889430 0.985502 Ca\n0.479247 0.878330 0.517737 Ca\n0.961484 0.379702 0.007748 Ca\n0.961455 0.384796 0.502309 Ca\n0.969587 0.881609 0.999416 Ca\n0.971069 0.871925 0.506865 Ca\n0.232629 0.374915 0.249550 Ca\n0.231704 0.392262 0.765787 Ca\n0.237651 0.892970 0.258665 Ca\n0.228482 0.875220 0.743968 Ca\n0.735260 0.362785 0.244205 Ca\n0.743013 0.364677 0.754491 Ca\n0.750826 0.884189 0.251136 Ca\n0.723922 0.879764 0.741485 Ca\n0.259714 0.129109 0.230277 Ca\n0.263558 0.117119 0.762531 Ca\n0.233268 0.617529 0.266243 Ca\n0.229704 0.634781 0.725526 Ca\n0.769419 0.120031 0.258155 Ca\n0.777766 0.122295 0.757436 Ca\n0.786180 0.623820 0.254848 Ca\n0.777524 0.626496 0.756584 Ca\n0.006314 0.002818 0.252068 Mn\n0.998974 0.997843 0.750708 Mn\n0.995274 0.491587 0.254215 Mn\n0.992802 0.496706 0.754096 Mn\n0.495093 0.005882 0.746298 Mn\n0.509813 0.489716 0.233645 Mn\n0.506324 0.489337 0.730818 Mn\n0.252352 0.998521 0.001123 Mn\n0.243793 0.500344 0.017885 Mn\n0.242547 0.494554 0.513707 Mn\n0.750819 0.000000 0.997707 Mn\n0.747100 0.999143 0.500016 Mn\n0.745430 0.501811 0.997807 Mn\n0.743244 0.502650 0.495849 Mn\n0.252576 0.243298 0.477959 Mn\n0.269536 0.736152 0.971277 Mn\n0.249207 0.754011 0.487113 Mn\n0.759793 0.244432 0.006643 Mn\n0.755649 0.248669 0.505238 Mn\n0.750426 0.752084 0.998563 Mn\n0.751316 0.748741 0.502652 Mn\n0.006029 0.250088 0.763360 Mn\n0.996923 0.753911 0.258209 Mn\n0.993043 0.752539 0.750776 Mn\n0.499605 0.242899 0.249821 Mn\n0.511200 0.243953 0.756448 Mn\n0.517563 0.766278 0.258169 Mn\n0.499228 0.750615 0.743557 Mn\n0.512726 0.000137 0.232073 Al\n0.227294 0.999532 0.516683 Al\n0.273561 0.251047 0.978972 Al\n0.984823 0.247027 0.272855 Al\n0.101779 0.764474 0.611910 O\n0.609102 0.260943 0.113032 O\n0.614143 0.267853 0.613781 O\n0.587616 0.767637 0.097655 O\n0.596274 0.760650 0.596353 O\n0.408841 0.225782 0.402195 O\n0.409270 0.227274 0.895400 O\n0.400640 0.709697 0.350278 O\n0.395827 0.692686 0.862554 O\n0.897119 0.231418 0.408637 O\n0.904793 0.232179 0.911621 O\n0.894812 0.732264 0.406886 O\n0.892817 0.730929 0.901443 O\n0.144160 0.241355 0.335649 O\n0.173145 0.248417 0.824361 O\n0.158754 0.748951 0.328355 O\n0.130686 0.731396 0.863591 O\n0.649366 0.227727 0.358004 O\n0.660876 0.228417 0.862604 O\n0.654251 0.722901 0.349936 O\n0.641043 0.726435 0.850739 O\n0.355003 0.265773 0.144810 O\n0.354933 0.758004 0.635630 O\n0.871043 0.268560 0.148413 O\n0.870557 0.274552 0.642645 O\n0.860242 0.775760 0.141765 O\n0.846742 0.771735 0.650749 O\n0.349785 0.496603 0.170563 O\n0.348620 0.508926 0.663557 O\n0.359468 0.991960 0.147218 O\n0.351274 0.987464 0.634093 O\n0.847776 0.480087 0.153305 O\n0.845074 0.477551 0.648489 O\n0.862456 0.980723 0.136229 O\n0.852866 0.979686 0.645118 O\n0.163587 0.021942 0.361384 O\n0.147306 0.008644 0.851951 O\n0.154775 0.495749 0.360379 O\n0.155699 0.521917 0.864388 O\n0.632691 0.020594 0.359349 O\n0.639227 0.025510 0.852975 O\n0.630845 0.532133 0.342236 O\n0.629156 0.527860 0.840597 O\n0.395597 0.022782 0.894053 O\n0.886672 0.014439 0.390311 O\n0.892881 0.017716 0.891698 O\n0.893646 0.518350 0.399690 O\n0.890791 0.516156 0.900167 O\n0.095693 0.472889 0.115926 O\n0.095680 0.477670 0.617281 O\n0.112044 0.977904 0.103730 O\n0.095354 0.978031 0.606854 O\n0.587472 0.492613 0.078826 O\n0.585413 0.493070 0.576313 O\n0.615059 0.981247 0.106415 O\n0.600345 0.986275 0.604339 O\n0.003722 0.369797 0.288091 O\n0.010432 0.374936 0.796544 O\n0.011119 0.878853 0.287226 O\n0.008468 0.875068 0.790500 O\n0.508468 0.370536 0.283675 O\n0.483015 0.371467 0.781810 O\n0.482163 0.888638 0.293060 O\n0.501944 0.881221 0.774691 O\n0.484840 0.120105 0.221591 O\n0.474860 0.130587 0.699003 O\n0.994689 0.127948 0.221465 O\n0.998772 0.125946 0.717920 O\n0.007162 0.626734 0.218570 O\n0.991980 0.624089 0.717651 O\n0.212068 0.148091 0.026874 O\n0.224847 0.131420 0.542873 O\n0.242097 0.628361 0.051734 O\n0.233583 0.622955 0.504614 O\n0.749090 0.122038 0.043972 O\n0.751324 0.124790 0.542620 O\n0.744254 0.628471 0.040535 O\n0.742990 0.625474 0.542141 O\n0.284776 0.366171 0.508666 O\n0.271895 0.375786 0.978655 O\n0.266101 0.880935 0.468705 O\n0.288495 0.855692 0.979513 O\n0.744537 0.376175 0.459875 O\n0.746252 0.373437 0.969573 O\n0.750241 0.873541 0.463940 O\n0.749533 0.876375 0.955823 O\n",
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"formula_full": "Ca32 Mn28 Al4 O86",
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:39:11.014081Z",
"structure_string": "Er16 Si8 S12 O28\n1.0\n-5.832619 5.832619 6.781975\n5.832619 -5.832619 6.781975\n5.832619 5.832619 -6.781975\nEr Si S O\n16 8 12 28\ndirect\n0.922411 0.422411 0.844823 Er\n0.172411 0.827589 0.000000 Er\n0.827589 0.172411 0.000000 Er\n0.577589 0.077589 0.155177 Er\n0.827589 0.827589 0.655177 Er\n0.577589 0.422411 0.500000 Er\n0.922411 0.077589 0.500000 Er\n0.172411 0.172411 0.344823 Er\n0.533824 0.298366 0.764542 Er\n0.533824 0.769283 0.235458 Er\n0.701634 0.466176 0.235458 Er\n0.519283 0.783824 0.735458 Er\n0.048366 0.783824 0.264542 Er\n0.216176 0.480717 0.264542 Er\n0.216176 0.951634 0.735458 Er\n0.230717 0.466176 0.764542 Er\n0.779445 0.904646 0.125201 Si\n0.779445 0.654244 0.874799 Si\n0.095354 0.220555 0.874799 Si\n0.404244 0.029445 0.374799 Si\n0.654646 0.029445 0.625201 Si\n0.970555 0.595756 0.625201 Si\n0.970555 0.345354 0.374799 Si\n0.345756 0.220555 0.125201 Si\n0.000000 0.000000 0.000000 S\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.375000 0.479337 0.604337 S\n0.229337 0.125000 0.604337 S\n0.520663 0.625000 0.395663 S\n0.875000 0.770663 0.395663 S\n0.375000 0.770663 0.895663 S\n0.520663 0.125000 0.895663 S\n0.229337 0.625000 0.104337 S\n0.875000 0.479337 0.104337 S\n0.274888 0.274888 0.000000 O\n0.024888 0.524888 0.500000 O\n0.475112 0.975112 0.500000 O\n0.725112 0.725112 0.000000 O\n0.701033 0.467311 0.766278 O\n0.701033 0.934754 0.233722 O\n0.532689 0.298967 0.233722 O\n0.684754 0.951033 0.733722 O\n0.217311 0.951033 0.266278 O\n0.048967 0.315246 0.266278 O\n0.048967 0.782689 0.733722 O\n0.065246 0.298967 0.766278 O\n0.791753 0.557561 0.517024 O\n0.040537 0.274730 0.482976 O\n0.442439 0.208247 0.482976 O\n0.024730 0.041753 0.734192 O\n0.307561 0.290537 0.265808 O\n0.958247 0.975270 0.265808 O\n0.709463 0.692439 0.734192 O\n0.725270 0.959463 0.517024 O\n0.958247 0.692439 0.982976 O\n0.709463 0.975270 0.017024 O\n0.307561 0.041753 0.017024 O\n0.725270 0.208247 0.765808 O\n0.442439 0.959463 0.234192 O\n0.791753 0.274730 0.234192 O\n0.040537 0.557561 0.765808 O\n0.024730 0.290537 0.982976 O\n",
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