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{
"id": "mp-2292",
"created_at": "2022-09-04T14:39:09.893983Z",
"structure_string": "La16 O24\n1.0\n-5.700929 5.700929 5.700929\n5.700929 -5.700929 5.700929\n5.700929 5.700929 -5.700929\nLa O\n16 24\ndirect\n0.720958 0.470958 0.250000 La\n0.750000 0.779042 0.029042 La\n0.029042 0.750000 0.779042 La\n0.250000 0.720958 0.470958 La\n0.470958 0.250000 0.720958 La\n0.779042 0.029042 0.750000 La\n0.279042 0.529042 0.750000 La\n0.250000 0.220958 0.970958 La\n0.970958 0.250000 0.220958 La\n0.750000 0.279042 0.529042 La\n0.529042 0.750000 0.279042 La\n0.220958 0.970958 0.250000 La\n0.500000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.489462 0.758888 0.026684 O\n0.267796 0.741112 0.230574 O\n0.010538 0.037222 0.269426 O\n0.462778 0.473316 0.232204 O\n0.473316 0.232204 0.462778 O\n0.026684 0.489462 0.758888 O\n0.741112 0.230574 0.267796 O\n0.269426 0.010538 0.037222 O\n0.758888 0.026684 0.489462 O\n0.230574 0.267796 0.741112 O\n0.037222 0.269426 0.010538 O\n0.232204 0.462778 0.473316 O\n0.510538 0.241112 0.973316 O\n0.732204 0.258888 0.769426 O\n0.989462 0.962778 0.730574 O\n0.537222 0.526684 0.767796 O\n0.767796 0.537222 0.526684 O\n0.962778 0.730574 0.989462 O\n0.769426 0.732204 0.258888 O\n0.241112 0.973316 0.510538 O\n0.730574 0.989462 0.962778 O\n0.258888 0.769426 0.732204 O\n0.973316 0.510538 0.241112 O\n0.526684 0.767796 0.537222 O\n",
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{
"id": "mp-1105166",
"created_at": "2022-09-04T14:47:19.734086Z",
"structure_string": "Er5 Mo2 O12\n1.0\n2.977058 6.134544 0.000000\n-2.977058 6.134544 0.000000\n0.000000 2.176542 6.961316\nEr Mo O\n5 2 12\ndirect\n0.300319 0.300319 0.363750 Er\n0.699681 0.699681 0.636250 Er\n0.309357 0.309357 0.822972 Er\n0.690643 0.690643 0.177028 Er\n0.000000 0.000000 0.500000 Er\n0.753021 0.246979 0.000000 Mo\n0.246979 0.753021 0.000000 Mo\n0.900030 0.434638 0.913664 O\n0.434638 0.900030 0.913664 O\n0.099970 0.565362 0.086336 O\n0.565362 0.099970 0.086336 O\n0.096572 0.596206 0.573459 O\n0.596206 0.096572 0.573459 O\n0.903428 0.403794 0.426541 O\n0.403794 0.903428 0.426541 O\n0.001736 0.001736 0.808527 O\n0.998264 0.998264 0.191473 O\n0.499587 0.499587 0.800893 O\n0.500413 0.500413 0.199107 O\n",
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"elements": [
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"density": 7.968521185831979,
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"formula_full": "Er5 Mo2 O12",
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"formula_anonymous": "A2B5C12",
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"updated_at": "2021-11-28T01:38:01.485000Z",
"spacegroup": 12
},
{
"id": "mp-20167",
"created_at": "2022-09-04T14:39:27.840801Z",
"structure_string": "V4 Fe2 O8\n1.0\n0.010465 -0.022383 6.077145\n5.291054 0.040112 -3.029511\n-3.504525 4.975167 -0.024448\nV Fe O\n4 2 8\ndirect\n0.999518 0.499527 0.999695 V\n0.999781 0.499253 0.499937 V\n0.000549 0.000941 0.500339 V\n0.500246 0.000923 0.500926 V\n0.625351 0.750523 0.875866 Fe\n0.375082 0.249999 0.124666 Fe\n0.214765 0.475004 0.742740 O\n0.240269 0.526080 0.262276 O\n0.236823 0.970800 0.714853 O\n0.237715 0.977541 0.262099 O\n0.761330 0.026784 0.284448 O\n0.761343 0.018834 0.734866 O\n0.785453 0.527591 0.259732 O\n0.761775 0.476201 0.737554 O\n",
"nsites": 14,
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"elements": [
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"Fe",
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],
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"density": 4.580956136955703,
"density_atomic": 0.08709420056667626,
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"formula_full": "V4 Fe2 O8",
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"updated_at": "2021-11-28T01:34:26.477000Z",
"spacegroup": 227
},
{
"id": "mp-1100410",
"created_at": "2022-09-04T14:41:02.437842Z",
"structure_string": "Ta1 P1 Ru1\n1.0\n0.000000 2.975250 2.975250\n2.975250 0.000000 2.975250\n2.975250 2.975250 0.000000\nTa P Ru\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 Ru\n",
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],
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"density": 9.86691644856976,
"density_atomic": 0.056953558914184056,
"volume": 52.67449580315625,
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"formula_full": "Ta1 P1 Ru1",
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"formula_anonymous": "ABC",
"energy": -26.452833740000003,
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"updated_at": "2021-11-28T01:35:12.505000Z",
"spacegroup": 216
},
{
"id": "mp-20986",
"created_at": "2022-09-04T14:42:21.451299Z",
"structure_string": "Ca2 Ti8 Fe6 O24\n1.0\n6.163811 0.000000 4.358473\n-3.081906 5.338016 4.358473\n-3.081906 -5.338016 4.358472\nCa Ti Fe O\n2 8 6 24\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250001 0.250001 0.250001 Ti\n0.750001 0.750001 0.750001 Ti\n0.750000 0.250000 0.750000 Ti\n0.250000 0.750000 0.250000 Ti\n0.250000 0.250000 0.750000 Ti\n0.750000 0.750000 0.250000 Ti\n0.250000 0.750000 0.750000 Ti\n0.750000 0.250000 0.250000 Ti\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.201998 0.500000 0.688801 O\n0.701998 0.000000 0.188801 O\n0.798002 0.500000 0.688801 O\n0.298002 0.000000 0.188801 O\n0.701998 0.000001 0.811198 O\n0.201998 0.500001 0.311198 O\n0.188802 0.298001 0.000001 O\n0.688802 0.798001 0.500001 O\n0.000000 0.188802 0.701998 O\n0.500000 0.688802 0.201998 O\n0.500000 0.311198 0.798001 O\n0.000000 0.811198 0.298001 O\n0.311199 0.798001 0.500001 O\n0.811199 0.298001 0.000001 O\n0.999999 0.188802 0.298002 O\n0.500000 0.688802 0.798002 O\n0.298002 0.000000 0.811198 O\n0.798002 0.500000 0.311198 O\n0.188802 0.701999 0.000001 O\n0.688802 0.201999 0.500001 O\n0.311199 0.201999 0.500000 O\n0.811199 0.701999 0.000000 O\n0.500001 0.311199 0.201999 O\n0.000001 0.811199 0.701999 O\n",
"nsites": 40,
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"Fe",
"O"
],
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"density": 4.562848116354589,
"density_atomic": 0.09297692989499465,
"volume": 430.2142482567966,
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"formula_full": "Ca2 Ti8 Fe6 O24",
"formula_reduced": "CaTi4(FeO4)3",
"formula_anonymous": "AB3C4D12",
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"updated_at": "2021-11-28T01:35:46.567000Z",
"spacegroup": 204
},
{
"id": "mp-1192695",
"created_at": "2022-09-04T14:44:52.276729Z",
"structure_string": "Mn20 Si4 C4\n1.0\n3.898454 -5.041252 0.000000\n3.898454 5.041252 0.000000\n0.000000 0.000000 7.504787\nMn Si C\n20 4 4\ndirect\n0.511020 0.813142 0.874555 Mn\n0.813142 0.511020 0.874555 Mn\n0.488980 0.186858 0.374555 Mn\n0.186858 0.488980 0.374555 Mn\n0.540416 0.540416 0.176925 Mn\n0.459584 0.459584 0.676925 Mn\n0.860948 0.860948 0.690276 Mn\n0.139052 0.139052 0.190276 Mn\n0.871889 0.121764 0.939768 Mn\n0.121764 0.871889 0.939768 Mn\n0.128111 0.878236 0.439768 Mn\n0.878236 0.128111 0.439768 Mn\n0.705151 0.939643 0.190934 Mn\n0.939643 0.705151 0.190934 Mn\n0.294849 0.060357 0.690934 Mn\n0.060357 0.294849 0.690934 Mn\n0.515616 0.816749 0.502103 Mn\n0.816749 0.515616 0.502103 Mn\n0.484384 0.183251 0.002103 Mn\n0.183251 0.484384 0.002103 Mn\n0.664244 0.173528 0.688534 Si\n0.173528 0.664244 0.688534 Si\n0.335756 0.826472 0.188534 Si\n0.826472 0.335756 0.188534 Si\n0.798166 0.798166 0.974611 C\n0.201834 0.201834 0.474611 C\n0.807231 0.807231 0.407799 C\n0.192769 0.192769 0.907799 C\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "C-Mn-Si",
"density": 7.088035702326663,
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"formula_full": "Mn20 Si4 C4",
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"energy": -246.89673571,
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},
{
"id": "mp-1173619",
"created_at": "2022-09-04T14:48:14.873760Z",
"structure_string": "Nb12 Al12 O48\n1.0\n3.808214 -0.321569 0.021724\n-1.387236 5.974566 -1.861657\n0.017219 0.309766 39.294825\nNb Al O\n12 12 48\ndirect\n0.103042 0.209857 0.289059 Nb\n0.099316 0.208314 0.456307 Nb\n0.099279 0.208162 0.622923 Nb\n0.099196 0.208271 0.789602 Nb\n0.098573 0.208233 0.955730 Nb\n0.194744 0.392412 0.211871 Nb\n0.805256 0.607588 0.121463 Nb\n0.901427 0.791767 0.377604 Nb\n0.900721 0.791838 0.710410 Nb\n0.896958 0.790143 0.044274 Nb\n0.900804 0.791729 0.543731 Nb\n0.900684 0.791686 0.877027 Nb\n0.096929 0.191920 0.114338 Al\n0.205803 0.402841 0.052399 Al\n0.206621 0.404360 0.386917 Al\n0.207361 0.406948 0.554037 Al\n0.207549 0.407684 0.887386 Al\n0.207210 0.406887 0.720673 Al\n0.792639 0.593052 0.779296 Al\n0.792790 0.593113 0.612661 Al\n0.792451 0.592316 0.445947 Al\n0.794197 0.597159 0.280934 Al\n0.793379 0.595640 0.946416 Al\n0.903071 0.808080 0.218995 Al\n0.064862 0.120663 0.062304 O\n0.059883 0.117946 0.227147 O\n0.065091 0.115577 0.560008 O\n0.065142 0.115220 0.393571 O\n0.064983 0.115631 0.726683 O\n0.065143 0.116270 0.893340 O\n0.137998 0.279330 0.003965 O\n0.138388 0.278087 0.163749 O\n0.141634 0.284866 0.504717 O\n0.141035 0.278631 0.337602 O\n0.141530 0.284718 0.671342 O\n0.141652 0.285172 0.838021 O\n0.261671 0.519939 0.107021 O\n0.261932 0.529045 0.276067 O\n0.260124 0.523844 0.440054 O\n0.260337 0.524666 0.606726 O\n0.260214 0.524702 0.773388 O\n0.260501 0.526370 0.940157 O\n0.359735 0.715839 0.049605 O\n0.360978 0.714128 0.382661 O\n0.366332 0.735275 0.217847 O\n0.361596 0.716551 0.549362 O\n0.361674 0.717092 0.882642 O\n0.361463 0.716567 0.716027 O\n0.638326 0.282908 0.450691 O\n0.633668 0.264725 0.115487 O\n0.638404 0.283449 0.783971 O\n0.640265 0.284160 0.283728 O\n0.638537 0.283433 0.617307 O\n0.639022 0.285872 0.950672 O\n0.738068 0.470954 0.057267 O\n0.739499 0.473630 0.393176 O\n0.738329 0.480061 0.226312 O\n0.739663 0.475334 0.726607 O\n0.739786 0.475298 0.559946 O\n0.739876 0.476156 0.893279 O\n0.862002 0.720670 0.329369 O\n0.861612 0.721913 0.169584 O\n0.858366 0.715134 0.828617 O\n0.858470 0.715282 0.661991 O\n0.858348 0.714828 0.495312 O\n0.858965 0.721369 0.995731 O\n0.934857 0.883730 0.439993 O\n0.940117 0.882054 0.106186 O\n0.934909 0.884423 0.773326 O\n0.935138 0.879337 0.271030 O\n0.935017 0.884369 0.606650 O\n0.934858 0.884780 0.939762 O\n",
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"formula_full": "Nb12 Al12 O48",
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"spacegroup": 12
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{
"id": "mp-1233413",
"created_at": "2022-09-04T14:42:19.806605Z",
"structure_string": "Mg1 Ti3 V5 O16\n1.0\n5.921821 -0.055389 0.066963\n-3.009480 5.188491 0.012479\n0.113175 0.087540 9.277575\nMg Ti V O\n1 3 5 16\ndirect\n0.361375 0.181652 0.448672 Mg\n0.146695 0.797845 0.208603 Ti\n0.201627 0.340334 0.185899 Ti\n0.327406 0.159261 0.759813 Ti\n0.320025 0.661039 0.485030 V\n0.676547 0.845931 0.214223 V\n0.705278 0.344381 0.988284 V\n0.830666 0.163678 0.699125 V\n0.825050 0.668109 0.702456 V\n0.147698 0.842156 0.603166 O\n0.039261 0.522486 0.334080 O\n0.347721 0.679256 0.100062 O\n0.032668 0.018009 0.310866 O\n0.969445 0.987222 0.818242 O\n0.152043 0.314262 0.599315 O\n0.473017 0.960666 0.343729 O\n0.468955 0.507700 0.335384 O\n0.358350 0.180065 0.091626 O\n0.639597 0.823382 0.610470 O\n0.522739 0.476255 0.846046 O\n0.525328 0.043917 0.847433 O\n0.629702 0.316064 0.607393 O\n0.843159 0.664851 0.097105 O\n0.946764 0.473597 0.823713 O\n0.852637 0.194744 0.097842 O\n",
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{
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