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{
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"results": [
{
"id": "mp-554817",
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"structure_string": "Ba6 Ca2 Sb4 O18\n1.0\n5.265766 3.052233 0.000000\n-5.265766 3.052233 0.000000\n0.000000 0.541880 15.064918\nBa Ca Sb O\n6 2 4 18\ndirect\n0.009993 0.990007 0.250000 Ba\n0.339424 0.676990 0.910124 Ba\n0.323010 0.660576 0.589876 Ba\n0.676990 0.339424 0.410124 Ba\n0.660576 0.323010 0.089876 Ba\n0.990007 0.009993 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.316553 0.642464 0.154575 Sb\n0.642464 0.316553 0.654575 Sb\n0.357536 0.683447 0.345425 Sb\n0.683447 0.357536 0.845425 Sb\n0.951456 0.479174 0.736422 O\n0.136973 0.780807 0.087714 O\n0.780807 0.136973 0.587714 O\n0.868573 0.694996 0.895056 O\n0.048544 0.520826 0.263578 O\n0.131427 0.305004 0.104944 O\n0.479174 0.951456 0.236422 O\n0.226772 0.390495 0.427801 O\n0.517072 0.482928 0.750000 O\n0.609505 0.773228 0.072199 O\n0.694996 0.868573 0.395056 O\n0.863027 0.219193 0.912286 O\n0.520826 0.048544 0.763578 O\n0.390495 0.226772 0.927801 O\n0.773228 0.609505 0.572199 O\n0.305004 0.131427 0.604944 O\n0.219193 0.863027 0.412286 O\n0.482928 0.517072 0.250000 O\n",
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},
{
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"structure_string": "Ta1 Os1 Pb1\n1.0\n0.000000 3.203152 3.203152\n3.203152 0.000000 3.203152\n3.203152 3.203152 0.000000\nTa Os Pb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ta\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 Pb\n",
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"formula_full": "Ta1 Os1 Pb1",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:56.223000Z",
"spacegroup": 216
},
{
"id": "mp-1033898",
"created_at": "2022-09-04T14:44:14.167456Z",
"structure_string": "Mg14 Cr1 B1 O16\n1.0\n8.522323 0.000000 -0.000000\n0.000000 8.554973 0.000000\n0.000000 0.000000 4.247928\nMg Cr B O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.256034 0.500000 Mg\n-0.000000 0.743966 0.500000 Mg\n0.500000 0.251240 0.500000 Mg\n0.500000 0.748760 0.500000 Mg\n0.250311 0.000000 0.500000 Mg\n0.247421 0.500000 0.500000 Mg\n0.749689 0.000000 0.500000 Mg\n0.752579 0.500000 0.500000 Mg\n0.248158 0.255082 -0.000000 Mg\n0.248158 0.744918 -0.000000 Mg\n0.751842 0.255082 0.000000 Mg\n0.751842 0.744918 -0.000000 Mg\n-0.000000 0.000000 -0.000000 Cr\n-0.000000 0.500000 -0.000000 B\n0.246238 0.000000 -0.000000 O\n0.257829 0.500000 -0.000000 O\n0.753762 0.000000 0.000000 O\n0.742171 0.500000 -0.000000 O\n0.248739 0.249936 0.500000 O\n0.248739 0.750064 0.500000 O\n0.751261 0.249936 0.500000 O\n0.751261 0.750064 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.245010 -0.000000 O\n-0.000000 0.754990 -0.000000 O\n0.500000 0.247060 -0.000000 O\n0.500000 0.752940 0.000000 O\n",
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},
{
"id": "mp-1210614",
"created_at": "2022-09-04T14:44:14.169152Z",
"structure_string": "Lu12 Pb10\n1.0\n0.000000 0.000000 6.522043\n9.289420 0.000000 0.000000\n-4.644710 10.056272 -3.261021\nLu Pb\n12 10\ndirect\n0.559683 0.309683 0.619365 Lu\n0.440317 0.690317 0.380635 Lu\n0.940317 0.690317 0.380635 Lu\n0.059683 0.309683 0.619365 Lu\n0.435829 0.678079 0.871658 Lu\n0.564171 0.321921 0.128342 Lu\n0.935829 0.193579 0.871658 Lu\n0.064171 0.806421 0.128342 Lu\n0.141731 0.257679 0.283462 Lu\n0.858269 0.742321 0.716538 Lu\n0.641731 0.025783 0.283462 Lu\n0.358269 0.974217 0.716538 Lu\n0.288889 0.592151 0.577778 Pb\n0.711111 0.407849 0.422222 Pb\n0.788889 0.985627 0.577778 Pb\n0.211111 0.014373 0.422222 Pb\n0.250000 0.000000 0.000000 Pb\n0.750000 0.000000 0.000000 Pb\n0.069496 0.471300 0.138993 Pb\n0.930504 0.528700 0.861007 Pb\n0.569496 0.667693 0.138993 Pb\n0.430504 0.332307 0.861007 Pb\n",
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"nelements": 2,
"elements": [
"Lu",
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],
"chemical_system": "Lu-Pb",
"density": 11.369540273553849,
"density_atomic": 0.036108829658922925,
"volume": 609.2692620560616,
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"formula_full": "Lu12 Pb10",
"formula_reduced": "Lu6Pb5",
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"energy": -100.97134366,
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"spacegroup": 72
},
{
"id": "mp-1039397",
"created_at": "2022-09-04T14:44:14.169855Z",
"structure_string": "Ca4 Mg2\n1.0\n1.890630 6.992668 0.000000\n-1.890630 6.992668 0.000000\n0.000000 2.293111 8.009525\nCa Mg\n4 2\ndirect\n0.309408 0.309408 0.143950 Ca\n0.025759 0.025759 0.242586 Ca\n0.974241 0.974241 0.757414 Ca\n0.690592 0.690592 0.856050 Ca\n0.656275 0.656275 0.466115 Mg\n0.343725 0.343725 0.533885 Mg\n",
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],
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"density": 1.638125086198238,
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"spacegroup": 12
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{
"id": "mp-728669",
"created_at": "2022-09-04T14:44:14.171489Z",
"structure_string": "Li8 Mo8 H48 N8 O40\n1.0\n8.174521 0.000000 0.000000\n0.000000 11.233663 0.000000\n0.000000 0.000000 14.208953\nLi Mo H N O\n8 8 48 8 40\ndirect\n0.015808 0.073317 0.819534 Li\n0.515808 0.926683 0.680466 Li\n0.984192 0.426683 0.319534 Li\n0.484192 0.573317 0.180466 Li\n0.984192 0.926683 0.180466 Li\n0.484192 0.073317 0.319534 Li\n0.015808 0.573317 0.680466 Li\n0.515808 0.426683 0.819534 Li\n0.932099 0.375422 0.870067 Mo\n0.432099 0.624578 0.629933 Mo\n0.067901 0.124578 0.370067 Mo\n0.567901 0.875422 0.129933 Mo\n0.067901 0.624578 0.129933 Mo\n0.567901 0.375422 0.370067 Mo\n0.932099 0.875422 0.629933 Mo\n0.432099 0.124578 0.870067 Mo\n0.839170 0.966261 0.963908 H\n0.339170 0.033739 0.536092 H\n0.160830 0.533739 0.463908 H\n0.660830 0.466261 0.036092 H\n0.160830 0.033739 0.036092 H\n0.660830 0.966261 0.463908 H\n0.839170 0.466261 0.536092 H\n0.339170 0.533739 0.963908 H\n0.745492 0.974873 0.869055 H\n0.245492 0.025127 0.630945 H\n0.254508 0.525127 0.369055 H\n0.754508 0.474873 0.130945 H\n0.254508 0.025127 0.130945 H\n0.754508 0.974873 0.369055 H\n0.745492 0.474873 0.630945 H\n0.245492 0.525127 0.869055 H\n0.085108 0.272235 0.999430 H\n0.585108 0.727765 0.500570 H\n0.914892 0.227765 0.499430 H\n0.414892 0.772235 0.000570 H\n0.914892 0.727765 0.000570 H\n0.414892 0.272235 0.499430 H\n0.085108 0.772235 0.500570 H\n0.585108 0.227765 0.999430 H\n0.663562 0.185468 0.687672 H\n0.163562 0.814532 0.812328 H\n0.336438 0.314532 0.187672 H\n0.836438 0.685468 0.312328 H\n0.336438 0.814532 0.312328 H\n0.836438 0.185468 0.187672 H\n0.663562 0.685468 0.812328 H\n0.163562 0.314532 0.687672 H\n0.740381 0.140626 0.093599 H\n0.240381 0.859374 0.406401 H\n0.259619 0.359374 0.593599 H\n0.759619 0.640626 0.906401 H\n0.259619 0.859374 0.906401 H\n0.759619 0.140626 0.593599 H\n0.740381 0.640626 0.406401 H\n0.240381 0.359374 0.093599 H\n0.344033 0.263112 0.664040 H\n0.844033 0.736888 0.835960 H\n0.655967 0.236888 0.164040 H\n0.155967 0.763112 0.335960 H\n0.655967 0.736888 0.335960 H\n0.155967 0.263112 0.164040 H\n0.344033 0.763112 0.835960 H\n0.844033 0.236888 0.664040 H\n0.735308 0.214431 0.633249 N\n0.235308 0.785569 0.866751 N\n0.264692 0.285569 0.133249 N\n0.764692 0.714431 0.366751 N\n0.264692 0.785569 0.366751 N\n0.764692 0.214431 0.133249 N\n0.735308 0.714431 0.866751 N\n0.235308 0.285569 0.633249 N\n0.029502 0.489496 0.803919 O\n0.529502 0.510504 0.696081 O\n0.970498 0.010504 0.303919 O\n0.470498 0.989496 0.196081 O\n0.970498 0.510504 0.196081 O\n0.470498 0.489496 0.303919 O\n0.029502 0.989496 0.696081 O\n0.529502 0.010504 0.803919 O\n0.946621 0.241572 0.807340 O\n0.446621 0.758428 0.692660 O\n0.053379 0.258428 0.307340 O\n0.553379 0.741572 0.192660 O\n0.053379 0.758428 0.192660 O\n0.553379 0.241572 0.307340 O\n0.946621 0.741572 0.692660 O\n0.446621 0.258428 0.807340 O\n0.722449 0.410344 0.892841 O\n0.222449 0.589656 0.607159 O\n0.277551 0.089656 0.392841 O\n0.777551 0.910344 0.107159 O\n0.277551 0.589656 0.107159 O\n0.777551 0.410344 0.392841 O\n0.722449 0.910344 0.607159 O\n0.222449 0.089656 0.892841 O\n0.044845 0.352527 0.985394 O\n0.544845 0.647473 0.514606 O\n0.955155 0.147473 0.485394 O\n0.455155 0.852527 0.014606 O\n0.955155 0.647473 0.014606 O\n0.455155 0.352527 0.485394 O\n0.044845 0.852527 0.514606 O\n0.544845 0.147473 0.985394 O\n0.851405 0.992811 0.899033 O\n0.351405 0.007189 0.600967 O\n0.148595 0.507189 0.399033 O\n0.648595 0.492811 0.100967 O\n0.148595 0.007189 0.100967 O\n0.648595 0.992811 0.399033 O\n0.851405 0.492811 0.600967 O\n0.351405 0.507189 0.899033 O\n",
"nsites": 112,
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"elements": [
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],
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"formula_full": "Li8 Mo8 H48 N8 O40",
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"spacegroup": 61
},
{
"id": "mp-1400202",
"created_at": "2022-09-04T14:44:14.174128Z",
"structure_string": "Mg2 Bi2 F10\n1.0\n3.364172 4.693914 0.000000\n-3.364172 4.693914 0.000000\n0.000000 3.927117 7.535635\nMg Bi F\n2 2 10\ndirect\n0.514683 0.487932 0.745587 Mg\n0.487932 0.514683 0.245587 Mg\n0.003402 0.999359 0.995907 Bi\n0.999359 0.003402 0.495907 Bi\n0.162610 0.839274 0.246879 F\n0.839274 0.162610 0.746879 F\n0.229210 0.308962 0.355472 F\n0.697822 0.769421 0.140548 F\n0.705711 0.330784 0.074153 F\n0.661114 0.312137 0.431959 F\n0.312137 0.661114 0.931959 F\n0.330784 0.705711 0.574153 F\n0.308962 0.229210 0.855472 F\n0.769421 0.697822 0.640548 F\n",
"nsites": 14,
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{
"id": "mp-850942",
"created_at": "2022-09-04T14:44:14.177173Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.842625 0.000000 0.000000\n0.527735 5.798401 0.000000\n0.211424 0.308024 15.816692\nMn O F\n12 7 17\ndirect\n0.003017 0.823117 0.416814 Mn\n0.967903 0.166456 0.245171 Mn\n0.004151 0.846387 0.084297 Mn\n0.994914 0.848878 0.746696 Mn\n0.991815 0.182995 0.583204 Mn\n0.989984 0.170730 0.904718 Mn\n0.489804 0.648776 0.595462 Mn\n0.491485 0.672705 0.926897 Mn\n0.505322 0.647897 0.257026 Mn\n0.492850 0.336547 0.084246 Mn\n0.491107 0.349290 0.406963 Mn\n0.513238 0.348513 0.746957 Mn\n0.777695 0.112927 0.133774 O\n0.776151 0.111262 0.795906 O\n0.717685 0.392937 0.308900 O\n0.707315 0.395286 0.642665 O\n0.274960 0.609125 0.036616 O\n0.286515 0.609491 0.357338 O\n0.266367 0.609612 0.696578 O\n0.763333 0.890305 0.307231 F\n0.776890 0.890206 0.637819 F\n0.786632 0.886647 0.974379 F\n0.756954 0.121582 0.468422 F\n0.735009 0.618385 0.149997 F\n0.723220 0.620365 0.487981 F\n0.750429 0.618429 0.815860 F\n0.731400 0.381961 0.980479 F\n0.273102 0.372023 0.190540 F\n0.266984 0.383701 0.514382 F\n0.300778 0.379198 0.856571 F\n0.234967 0.874920 0.196249 F\n0.237922 0.881047 0.531699 F\n0.213656 0.109570 0.356188 F\n0.240950 0.104497 0.018682 F\n0.228114 0.881282 0.852879 F\n0.237383 0.102953 0.690413 F\n",
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{
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