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{
"id": "mp-1246987",
"created_at": "2022-09-04T14:48:15.064436Z",
"structure_string": "Zr2 Pb8 N8\n1.0\n6.903647 1.011140 -0.148492\n3.498652 7.096237 0.063073\n2.045009 3.317451 8.763230\nZr Pb N\n2 8 8\ndirect\n0.750075 0.811594 0.750193 Zr\n0.249925 0.188406 0.249807 Zr\n0.762250 0.615025 0.136846 Pb\n0.237750 0.384975 0.863154 Pb\n0.767594 0.292678 0.953080 Pb\n0.232406 0.707322 0.046920 Pb\n0.732452 0.513081 0.546813 Pb\n0.267548 0.486919 0.453187 Pb\n0.262584 0.986433 0.636625 Pb\n0.737416 0.013567 0.363375 Pb\n0.974249 0.576400 0.646367 N\n0.025751 0.423600 0.353633 N\n0.973321 0.726036 0.913638 N\n0.026679 0.273964 0.086362 N\n0.525868 0.697213 0.853782 N\n0.474132 0.302787 0.146218 N\n0.473316 0.887227 0.413252 N\n0.526684 0.112773 0.586748 N\n",
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"updated_at": "2021-11-28T01:40:04.840000Z",
"spacegroup": 15
},
{
"id": "mp-1223180",
"created_at": "2022-09-04T14:48:16.336257Z",
"structure_string": "La4 Co4 Sb4 Pb4 O24\n1.0\n-5.720430 5.777527 0.002101\n-5.722331 -5.779239 0.003543\n-5.720538 -0.001902 8.097874\nLa Co Sb Pb O\n4 4 4 4 24\ndirect\n0.096087 0.641079 0.751818 La\n0.596063 0.140998 0.751806 La\n0.390952 0.346015 0.251781 La\n0.890926 0.846088 0.251906 La\n0.503239 0.993091 0.502348 Co\n0.243071 0.253285 0.002309 Co\n0.003253 0.493050 0.502379 Co\n0.742987 0.753222 0.002408 Co\n0.252976 0.746956 0.999561 Sb\n0.753148 0.247083 0.999187 Sb\n0.496993 0.502984 0.499360 Sb\n0.997098 0.003051 0.499351 Sb\n0.382684 0.867120 0.253375 Pb\n0.882481 0.366865 0.253343 Pb\n0.117135 0.132543 0.753315 Pb\n0.617069 0.632750 0.753213 Pb\n0.571977 0.581055 0.257480 O\n0.072131 0.081153 0.257505 O\n0.331113 0.822034 0.757551 O\n0.831092 0.321999 0.757417 O\n0.923773 0.897511 0.743464 O\n0.423939 0.397450 0.743402 O\n0.147421 0.673838 0.243510 O\n0.647553 0.174050 0.243353 O\n0.567625 0.765332 0.454239 O\n0.067643 0.265301 0.454306 O\n0.015253 0.317726 0.954243 O\n0.515211 0.817612 0.954334 O\n0.951064 0.740041 0.534585 O\n0.450968 0.239939 0.534620 O\n0.490137 0.200907 0.034588 O\n0.990098 0.701078 0.034530 O\n0.261311 0.990244 0.460816 O\n0.761245 0.490274 0.460672 O\n0.740207 0.511386 0.960639 O\n0.240260 0.011417 0.960780 O\n0.237243 0.529587 0.542675 O\n0.737239 0.029572 0.542582 O\n0.779710 0.987166 0.042672 O\n0.279624 0.487149 0.042578 O\n",
"nsites": 40,
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"elements": [
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"Pb",
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],
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"density": 7.728539886362418,
"density_atomic": 0.07473141278188022,
"volume": 535.2501513218898,
"volume_molar": 8.0583793826793,
"formula_full": "La4 Co4 Sb4 Pb4 O24",
"formula_reduced": "LaCoSbPbO6",
"formula_anonymous": "ABCDE6",
"energy": -287.52863921,
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"updated_at": "2021-11-28T01:40:04.849000Z",
"spacegroup": 7
},
{
"id": "mp-756522",
"created_at": "2022-09-04T14:48:14.978824Z",
"structure_string": "Cu2 Te2 P4 O16\n1.0\n6.519119 0.000000 0.000000\n0.000000 4.945402 0.000000\n0.000000 1.011977 9.867542\nCu Te P O\n2 2 4 16\ndirect\n0.250000 0.914489 0.717516 Cu\n0.750000 0.085511 0.282484 Cu\n0.750000 0.455277 0.786440 Te\n0.250000 0.544723 0.213560 Te\n0.250000 0.394739 0.900777 P\n0.750000 0.920142 0.588786 P\n0.250000 0.079858 0.411214 P\n0.750000 0.605261 0.099223 P\n0.750000 0.702349 0.942681 O\n0.250000 0.707628 0.887358 O\n0.060565 0.273179 0.833863 O\n0.439435 0.273179 0.833863 O\n0.932270 0.762508 0.673559 O\n0.567730 0.762508 0.673559 O\n0.750000 0.225194 0.599194 O\n0.250000 0.150669 0.556801 O\n0.750000 0.849331 0.443199 O\n0.250000 0.774806 0.400806 O\n0.067730 0.237492 0.326441 O\n0.432270 0.237492 0.326441 O\n0.560565 0.726821 0.166137 O\n0.939435 0.726821 0.166137 O\n0.750000 0.292372 0.112642 O\n0.250000 0.297651 0.057319 O\n",
"nsites": 24,
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"elements": [
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"Te",
"P",
"O"
],
"chemical_system": "Cu-O-P-Te",
"density": 3.978374836927979,
"density_atomic": 0.07544174916800264,
"volume": 318.12623997561286,
"volume_molar": 7.982504152427832,
"formula_full": "Cu2 Te2 P4 O16",
"formula_reduced": "CuTe(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -163.94742922,
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"updated_at": "2021-11-28T01:40:04.896000Z",
"spacegroup": 11
},
{
"id": "mp-685251",
"created_at": "2022-09-04T14:48:16.845847Z",
"structure_string": "Nd8 Mo60 Se80\n1.0\n6.833345 0.003553 0.187883\n-0.000389 47.694668 48.648629\n-0.005049 -0.000002 9.729728\nNd Mo Se\n8 60 80\ndirect\n0.000000 0.100000 0.000000 Nd\n0.999673 0.299757 0.001290 Nd\n0.999734 0.399906 0.000563 Nd\n0.000014 0.500005 0.999985 Nd\n0.000000 0.600000 0.000000 Nd\n0.999986 0.699995 0.000015 Nd\n0.000266 0.800094 0.999437 Nd\n0.000327 0.900243 0.998710 Nd\n0.231526 0.086334 0.560239 Mo\n0.234589 0.186436 0.557762 Mo\n0.233276 0.286033 0.560993 Mo\n0.234666 0.386251 0.560538 Mo\n0.234802 0.486267 0.560536 Mo\n0.234754 0.586265 0.560547 Mo\n0.234785 0.686265 0.560541 Mo\n0.234658 0.786279 0.560522 Mo\n0.233583 0.886523 0.560086 Mo\n0.424646 0.032114 0.235039 Mo\n0.234466 0.986480 0.557608 Mo\n0.422670 0.132519 0.236176 Mo\n0.443411 0.018644 0.578720 Mo\n0.424836 0.232084 0.234994 Mo\n0.439261 0.118911 0.576022 Mo\n0.424140 0.332310 0.236849 Mo\n0.443291 0.218582 0.579188 Mo\n0.423758 0.432397 0.236430 Mo\n0.440259 0.318680 0.577365 Mo\n0.423715 0.532399 0.236525 Mo\n0.439895 0.418707 0.577051 Mo\n0.423689 0.632396 0.236520 Mo\n0.439848 0.518708 0.577013 Mo\n0.423683 0.732386 0.236601 Mo\n0.439818 0.618707 0.577005 Mo\n0.560739 0.081089 0.423978 Mo\n0.423683 0.832392 0.236543 Mo\n0.439789 0.718706 0.576994 Mo\n0.556589 0.181356 0.421280 Mo\n0.422277 0.932609 0.235931 Mo\n0.577330 0.067481 0.763824 Mo\n0.439830 0.818715 0.576948 Mo\n0.561595 0.281077 0.424666 Mo\n0.575354 0.167886 0.764961 Mo\n0.438405 0.918923 0.575334 Mo\n0.560170 0.381285 0.423052 Mo\n0.577723 0.267391 0.764069 Mo\n0.560211 0.481294 0.423006 Mo\n0.576318 0.367608 0.763457 Mo\n0.560182 0.581293 0.422995 Mo\n0.576317 0.467614 0.763399 Mo\n0.560152 0.681292 0.422987 Mo\n0.576311 0.567604 0.763480 Mo\n0.560105 0.781293 0.422949 Mo\n0.576285 0.667601 0.763475 Mo\n0.559741 0.881320 0.422635 Mo\n0.576242 0.767603 0.763570 Mo\n0.556709 0.981418 0.420812 Mo\n0.575860 0.867690 0.763151 Mo\n0.765411 0.013564 0.442238 Mo\n0.575164 0.967916 0.765006 Mo\n0.768474 0.113666 0.439761 Mo\n0.765534 0.213520 0.442392 Mo\n0.766417 0.313477 0.439914 Mo\n0.765342 0.413721 0.439478 Mo\n0.765215 0.513735 0.439459 Mo\n0.765246 0.613735 0.439453 Mo\n0.765198 0.713733 0.439464 Mo\n0.765334 0.813749 0.439462 Mo\n0.766724 0.913967 0.439007 Mo\n0.121703 0.037725 0.377763 Se\n0.122837 0.137287 0.376979 Se\n0.121890 0.237740 0.377590 Se\n0.122404 0.337964 0.375360 Se\n0.121808 0.437953 0.374945 Se\n0.121735 0.537959 0.374877 Se\n0.121712 0.637951 0.374909 Se\n0.241331 0.099731 0.241846 Se\n0.121719 0.737940 0.374967 Se\n0.236262 0.200039 0.236683 Se\n0.243668 0.074456 0.878357 Se\n0.121632 0.837919 0.375174 Se\n0.241120 0.299845 0.241599 Se\n0.250404 0.174632 0.876897 Se\n0.122328 0.937416 0.375720 Se\n0.240602 0.399930 0.241257 Se\n0.243828 0.274640 0.877307 Se\n0.240840 0.499914 0.241216 Se\n0.245008 0.374709 0.877968 Se\n0.240820 0.599908 0.241255 Se\n0.245251 0.474727 0.877944 Se\n0.240890 0.699896 0.241341 Se\n0.245252 0.574722 0.877981 Se\n0.240945 0.799873 0.241410 Se\n0.377575 0.037312 0.750214 Se\n0.245240 0.674714 0.878019 Se\n0.241177 0.899783 0.241708 Se\n0.375944 0.136701 0.755395 Se\n0.245285 0.774692 0.878012 Se\n0.236415 0.999982 0.236890 Se\n0.376472 0.237322 0.750332 Se\n0.245039 0.874564 0.878975 Se\n0.374780 0.336718 0.754739 Se\n0.250571 0.974645 0.876864 Se\n0.374625 0.436755 0.754325 Se\n0.374565 0.536750 0.754353 Se\n0.374602 0.636745 0.754365 Se\n0.374645 0.736749 0.754334 Se\n0.375208 0.836695 0.754598 Se\n0.375638 0.936734 0.755318 Se\n0.624056 0.063299 0.244605 Se\n0.622425 0.162688 0.249786 Se\n0.624362 0.263266 0.244682 Se\n0.624792 0.363305 0.245402 Se\n0.625355 0.463251 0.245666 Se\n0.625398 0.563255 0.245635 Se\n0.749596 0.025368 0.123103 Se\n0.625435 0.663250 0.245647 Se\n0.756332 0.125544 0.121643 Se\n0.625375 0.763245 0.245675 Se\n0.763738 0.999961 0.763317 Se\n0.749429 0.225355 0.123136 Se\n0.625220 0.863282 0.245261 Se\n0.758669 0.100269 0.758154 Se\n0.754961 0.325436 0.121025 Se\n0.623528 0.962678 0.249668 Se\n0.763585 0.200018 0.763110 Se\n0.754715 0.425308 0.121988 Se\n0.758823 0.300217 0.758292 Se\n0.754760 0.525286 0.121981 Se\n0.759055 0.400127 0.758590 Se\n0.754748 0.625278 0.122019 Se\n0.759110 0.500104 0.758659 Se\n0.754749 0.725273 0.122056 Se\n0.759180 0.600092 0.758745 Se\n0.877163 0.062713 0.623021 Se\n0.754992 0.825291 0.122032 Se\n0.759160 0.700086 0.758784 Se\n0.878297 0.162275 0.622237 Se\n0.756172 0.925360 0.122693 Se\n0.759398 0.800070 0.758743 Se\n0.877672 0.262584 0.624280 Se\n0.758880 0.900155 0.758401 Se\n0.878368 0.362081 0.624826 Se\n0.878281 0.462060 0.625033 Se\n0.878288 0.562049 0.625091 Se\n0.878265 0.662041 0.625123 Se\n0.878192 0.762047 0.625055 Se\n0.877596 0.862036 0.624640 Se\n0.878110 0.962260 0.622410 Se\n",
"nsites": 148,
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"elements": [
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"Mo",
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],
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"volume": 3171.100799482868,
"volume_molar": 12.903253634212408,
"formula_full": "Nd8 Mo60 Se80",
"formula_reduced": "Nd2(Mo3Se4)5",
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"updated_at": "2021-11-28T01:40:04.905000Z",
"spacegroup": 2
},
{
"id": "mp-1073405",
"created_at": "2022-09-04T14:48:13.805884Z",
"structure_string": "Mg4 Si8\n1.0\n3.697401 0.000000 0.000000\n1.768916 5.029814 0.000000\n0.288636 0.474874 11.931850\nMg Si\n4 8\ndirect\n0.408921 0.069826 0.864419 Mg\n0.056611 0.706900 0.072556 Mg\n0.463200 0.786527 0.307057 Mg\n0.730649 0.447766 0.681942 Mg\n0.738881 0.303805 0.193809 Si\n0.107343 0.667187 0.826072 Si\n0.068696 0.829836 0.532039 Si\n0.759535 0.184618 0.389277 Si\n0.700092 0.460318 0.928095 Si\n0.328110 0.131571 0.096655 Si\n0.168289 0.381013 0.480137 Si\n0.470009 0.030405 0.628173 Si\n",
"nsites": 12,
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"elements": [
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],
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"volume": 221.89946990175886,
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"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
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"energy": -47.64538446,
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},
{
"id": "mp-761602",
"created_at": "2022-09-04T14:48:16.517151Z",
"structure_string": "Li3 Fe1 Co2 O6\n1.0\n1.421277 6.296530 0.000000\n-1.421277 6.296530 0.000000\n0.000000 1.395729 5.584320\nLi Fe Co O\n3 1 2 6\ndirect\n0.669630 0.669630 0.663076 Li\n0.000000 0.000000 0.000000 Li\n0.330370 0.330370 0.336924 Li\n0.000000 0.000000 0.500000 Fe\n0.667518 0.667518 0.164693 Co\n0.332482 0.332482 0.835307 Co\n0.161264 0.161264 0.396720 O\n0.491637 0.491637 0.737008 O\n0.825335 0.825335 0.066595 O\n0.508363 0.508363 0.262992 O\n0.838736 0.838736 0.603280 O\n0.174665 0.174665 0.933405 O\n",
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"formula_full": "Li3 Fe1 Co2 O6",
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{
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"structure_string": "Ho1 Th1 Ru2\n1.0\n0.000000 3.473446 3.473446\n3.473446 0.000000 3.473446\n3.473446 3.473446 0.000000\nHo Th Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Th\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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