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{
"id": "mp-1206336",
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{
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{
"id": "mp-755796",
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"structure_string": "Li4 Fe2 S4\n1.0\n8.388999 0.000000 0.000000\n0.000000 3.375658 0.000000\n0.000000 1.959811 5.891482\nLi Fe S\n4 2 4\ndirect\n0.151531 0.691583 0.542245 Li\n0.651531 0.308417 0.957755 Li\n0.348469 0.691583 0.042245 Li\n0.848469 0.308417 0.457755 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.898520 0.631183 0.761877 S\n0.601480 0.631183 0.261877 S\n0.398520 0.368817 0.738123 S\n0.101480 0.368817 0.238123 S\n",
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"formula_full": "Li4 Fe2 S4",
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},
{
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"created_at": "2022-09-04T14:44:25.020669Z",
"structure_string": "Sr3 La3 V3 Fe3 O18\n1.0\n-2.769019 2.769019 11.894871\n2.769019 -2.769019 11.894871\n2.769019 2.769019 -11.894871\nSr La V Fe O\n3 3 3 3 18\ndirect\n0.750000 0.250000 0.500000 Sr\n0.416692 0.916692 0.500000 Sr\n0.083308 0.583308 0.500000 Sr\n0.916854 0.416854 0.500000 La\n0.583146 0.083146 0.500000 La\n0.250000 0.750000 0.500000 La\n0.000000 0.000000 0.000000 V\n0.832943 0.832943 0.000000 V\n0.167057 0.167057 0.000000 V\n0.666558 0.666558 0.000000 Fe\n0.333442 0.333442 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.411142 0.920710 0.997599 O\n0.411142 0.413544 0.490432 O\n0.079290 0.588858 0.002401 O\n0.916622 0.916622 0.000000 O\n0.750718 0.750718 0.000000 O\n0.079290 0.076888 0.490432 O\n0.245147 0.245147 0.490294 O\n0.754853 0.245147 0.000000 O\n0.583409 0.583409 0.000000 O\n0.416591 0.416591 0.000000 O\n0.245147 0.754853 0.000000 O\n0.754853 0.754853 0.509706 O\n0.923112 0.920710 0.509568 O\n0.083378 0.083378 0.000000 O\n0.249282 0.249282 0.000000 O\n0.923112 0.413544 0.002401 O\n0.586456 0.588858 0.509568 O\n0.586456 0.076888 0.997599 O\n",
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"formula_full": "Sr3 La3 V3 Fe3 O18",
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"updated_at": "2021-11-28T01:36:35.666000Z",
"spacegroup": 119
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{
"id": "mp-1105109",
"created_at": "2022-09-04T14:44:42.406238Z",
"structure_string": "Pr1 Cu3 Ru4 O12\n1.0\n-3.776170 3.776170 3.776170\n3.776170 -3.776170 3.776170\n3.776170 3.776170 -3.776170\nPr Cu Ru O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.828733 0.695037 0.523770 O\n0.828733 0.304963 0.133696 O\n0.171267 0.695037 0.866304 O\n0.171267 0.304963 0.476230 O\n0.695037 0.523770 0.828733 O\n0.304963 0.133696 0.828733 O\n0.695037 0.866304 0.171267 O\n0.304963 0.476230 0.171267 O\n0.523770 0.828733 0.695037 O\n0.133696 0.828733 0.304963 O\n0.866304 0.171267 0.695037 O\n0.476230 0.171267 0.304963 O\n",
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"elements": [
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"chemical_system": "Cu-O-Pr-Ru",
"density": 7.153152724074862,
"density_atomic": 0.09285715884835627,
"volume": 215.38457829257646,
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"formula_full": "Pr1 Cu3 Ru4 O12",
"formula_reduced": "PrCu3(RuO3)4",
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"energy": -144.53597474,
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},
{
"id": "mp-727579",
"created_at": "2022-09-04T14:44:28.848456Z",
"structure_string": "Mo12 H20 N4 Cl28 O2\n1.0\n8.082929 10.473890 0.000000\n-8.082929 10.473890 0.000000\n0.000000 4.063189 9.027428\nMo H N Cl O\n12 20 4 28 2\ndirect\n0.938394 0.688365 0.432769 Mo\n0.688365 0.938394 0.932769 Mo\n0.064840 0.307807 0.562817 Mo\n0.307807 0.064840 0.062817 Mo\n0.838629 0.473791 0.694161 Mo\n0.473791 0.838629 0.194161 Mo\n0.164067 0.525154 0.304960 Mo\n0.525154 0.164067 0.804960 Mo\n0.087519 0.521419 0.672118 Mo\n0.521419 0.087519 0.172118 Mo\n0.914478 0.479124 0.328677 Mo\n0.479124 0.914478 0.828677 Mo\n0.483296 0.482256 0.220804 H\n0.482255 0.483296 0.720804 H\n0.621259 0.455853 0.179185 H\n0.455853 0.621259 0.679185 H\n0.549608 0.351962 0.258972 H\n0.351962 0.549608 0.758972 H\n0.548608 0.434690 0.357071 H\n0.434690 0.548608 0.857071 H\n0.970183 0.969741 0.118903 H\n0.969741 0.970183 0.618903 H\n0.041099 0.038609 0.950669 H\n0.038609 0.041099 0.450669 H\n0.924028 0.003456 0.966775 H\n0.003456 0.924028 0.466775 H\n0.926206 0.099584 0.050256 H\n0.099584 0.926206 0.550256 H\n0.168508 0.754771 0.805493 H\n0.754771 0.168508 0.305493 H\n0.253732 0.831389 0.742713 H\n0.831389 0.253732 0.242713 H\n0.550456 0.432199 0.253249 N\n0.432199 0.550456 0.753249 N\n0.965281 0.028589 0.020683 N\n0.028589 0.965281 0.520683 N\n0.042784 0.676465 0.171967 Cl\n0.676465 0.042784 0.671967 Cl\n0.969887 0.381903 0.851259 Cl\n0.381903 0.969887 0.351259 Cl\n0.854416 0.655601 0.710395 Cl\n0.655601 0.854416 0.210395 Cl\n0.107845 0.393380 0.220733 Cl\n0.393380 0.107845 0.720733 Cl\n0.747232 0.570805 0.488367 Cl\n0.570805 0.747232 0.988367 Cl\n0.248685 0.368690 0.482118 Cl\n0.368690 0.248685 0.982118 Cl\n0.177732 0.652404 0.440050 Cl\n0.652404 0.177732 0.940050 Cl\n0.864188 0.299077 0.626450 Cl\n0.299077 0.864188 0.126450 Cl\n0.896360 0.887977 0.364761 Cl\n0.887977 0.896360 0.864761 Cl\n0.117025 0.112452 0.654242 Cl\n0.112452 0.117025 0.154242 Cl\n0.670337 0.457580 0.884606 Cl\n0.457580 0.670337 0.384606 Cl\n0.337528 0.549967 0.120181 Cl\n0.549967 0.337528 0.620181 Cl\n0.816208 0.445814 0.180936 Cl\n0.445814 0.816208 0.680936 Cl\n0.177840 0.553580 0.832114 Cl\n0.553580 0.177840 0.332114 Cl\n0.176054 0.830932 0.761408 O\n0.830932 0.176054 0.261408 O\n",
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"formula_full": "Mo12 H20 N4 Cl28 O2",
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{
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"structure_string": "Y2 Cr2 Te2 O12\n1.0\n-2.708740 -4.691676 0.000000\n-2.708740 4.691676 0.000000\n0.000000 0.000000 -8.618806\nY Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.956965 0.310914 0.876384 O\n0.043035 0.689086 0.123616 O\n0.353949 0.043035 0.876384 O\n0.353949 0.310914 0.623616 O\n0.646051 0.956965 0.123616 O\n0.646051 0.689086 0.376384 O\n0.689086 0.646051 0.876384 O\n0.689086 0.043035 0.623616 O\n0.310914 0.353949 0.123616 O\n0.310914 0.956965 0.376384 O\n0.956965 0.646051 0.623616 O\n0.043035 0.353949 0.376384 O\n",
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{
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"structure_string": "Na4 Fe4 C8 S2 O32\n1.0\n0.000000 7.012411 7.024925\n6.941472 0.000000 7.024925\n6.941472 7.012411 0.000000\nNa Fe C S O\n4 4 8 2 32\ndirect\n0.960832 0.539168 0.960832 Na\n0.539167 0.960833 0.539167 Na\n0.710832 0.289167 0.710833 Na\n0.289167 0.710832 0.289168 Na\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n0.336357 0.334144 0.987704 C\n0.334144 0.336357 0.341795 C\n0.341795 0.987704 0.334144 C\n0.987704 0.341795 0.336357 C\n0.262296 0.908205 0.913643 C\n0.908205 0.262296 0.915856 C\n0.915856 0.913643 0.908205 C\n0.913643 0.915856 0.262296 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.218701 0.475658 0.991236 O\n0.309299 0.218176 0.989962 O\n0.475658 0.218701 0.314405 O\n0.218176 0.309299 0.482562 O\n0.939911 0.768564 0.018997 O\n0.482562 0.989962 0.218176 O\n0.768564 0.939911 0.272528 O\n0.231003 0.977472 0.310089 O\n0.314405 0.991236 0.475658 O\n0.689158 0.934246 0.689477 O\n0.272528 0.018997 0.768564 O\n0.562881 0.560523 0.315754 O\n0.989962 0.482562 0.309299 O\n0.991236 0.314405 0.218701 O\n0.934246 0.689158 0.687119 O\n0.689477 0.687119 0.689158 O\n0.560523 0.562881 0.560842 O\n0.315754 0.560842 0.562881 O\n0.258764 0.935595 0.031299 O\n0.260038 0.767438 0.940701 O\n0.687119 0.689477 0.934246 O\n0.977472 0.231003 0.481436 O\n0.560842 0.315754 0.560523 O\n0.935595 0.258764 0.774342 O\n0.018997 0.272528 0.939911 O\n0.481436 0.310089 0.977472 O\n0.767438 0.260038 0.031824 O\n0.310089 0.481436 0.231003 O\n0.031824 0.940701 0.767438 O\n0.774342 0.031299 0.935595 O\n0.940701 0.031824 0.260038 O\n0.031299 0.774342 0.258764 O\n",
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{
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{
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"structure_string": "Li6 Nb1 Cr3 P6 O24\n1.0\n8.626308 0.000000 0.000000\n4.049995 7.624006 0.000000\n4.085947 2.587188 7.288527\nLi Nb Cr P O\n6 1 3 6 24\ndirect\n0.991623 0.971845 0.996759 Li\n0.852352 0.254581 0.641039 Li\n0.490605 0.524474 0.510217 Li\n0.161368 0.698541 0.353975 Li\n0.705887 0.350405 0.162673 Li\n0.348615 0.169767 0.698752 Li\n0.149147 0.145910 0.149041 Nb\n0.852460 0.857901 0.861332 Cr\n0.639735 0.641470 0.646245 Cr\n0.351504 0.348645 0.344658 Cr\n0.250942 0.944283 0.563383 P\n0.941058 0.560907 0.255332 P\n0.564372 0.251644 0.944032 P\n0.461386 0.747707 0.037912 P\n0.035149 0.463734 0.751559 P\n0.749220 0.041740 0.468225 P\n0.712542 0.869462 0.505317 O\n0.486531 0.707351 0.874888 O\n0.084486 0.934311 0.741514 O\n0.879856 0.470874 0.704016 O\n0.409238 0.759173 0.571971 O\n0.192779 0.989582 0.396436 O\n0.914959 0.746559 0.096915 O\n0.761804 0.550823 0.421961 O\n0.571681 0.406681 0.752810 O\n0.615129 0.808787 0.008132 O\n0.265240 0.903808 0.075002 O\n0.983367 0.624525 0.810721 O\n0.990803 0.393061 0.195533 O\n0.753058 0.095623 0.912951 O\n0.397716 0.189460 0.995124 O\n0.443230 0.581983 0.223408 O\n0.222161 0.453219 0.594781 O\n0.071694 0.268851 0.910996 O\n0.805653 0.026877 0.618853 O\n0.585232 0.225551 0.442676 O\n0.098105 0.534562 0.311250 O\n0.906399 0.071396 0.275294 O\n0.549706 0.308100 0.090328 O\n0.304204 0.105823 0.532987 O\n",
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Li-Nb-O-P",
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"formula_full": "Li6 Nb1 Cr3 P6 O24",
"formula_reduced": "Li6NbCr3(PO4)6",
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"updated_at": "2021-11-28T01:36:38.305000Z",
"spacegroup": 1
},
{
"id": "mp-1201023",
"created_at": "2022-09-04T14:44:25.541392Z",
"structure_string": "K12 Fe4 C24 N24\n1.0\n0.002149 0.000000 -8.462441\n0.000000 -10.617904 0.000000\n-13.611772 0.000000 4.213297\nK Fe C N\n12 4 24 24\ndirect\n0.996846 0.488920 0.743904 K\n0.496846 0.011080 0.243904 K\n0.003154 0.511080 0.256096 K\n0.503154 0.988920 0.756096 K\n0.625326 0.749317 0.001119 K\n0.125326 0.750683 0.501119 K\n0.374674 0.250683 0.998881 K\n0.874674 0.249317 0.498881 K\n0.876044 0.282000 0.999664 K\n0.376044 0.218000 0.499664 K\n0.123956 0.718000 0.000336 K\n0.623956 0.782000 0.500336 K\n0.498428 0.490211 0.746709 Fe\n0.998428 0.009789 0.246709 Fe\n0.501572 0.509789 0.253291 Fe\n0.001572 0.990211 0.753291 Fe\n0.528120 0.327167 0.806494 C\n0.028120 0.172833 0.306494 C\n0.471880 0.672833 0.193506 C\n0.971880 0.827167 0.693506 C\n0.703193 0.541698 0.837459 C\n0.203193 0.958302 0.337459 C\n0.296807 0.458302 0.162541 C\n0.796807 0.041698 0.662541 C\n0.386691 0.540505 0.839433 C\n0.886691 0.959495 0.339433 C\n0.613309 0.459495 0.160567 C\n0.113309 0.040505 0.660567 C\n0.470636 0.654019 0.688218 C\n0.970636 0.845981 0.188218 C\n0.529364 0.345981 0.311782 C\n0.029364 0.154019 0.811782 C\n0.295201 0.434181 0.656740 C\n0.795201 0.065819 0.156740 C\n0.704799 0.565819 0.343260 C\n0.204799 0.934181 0.843260 C\n0.610185 0.435057 0.655018 C\n0.110185 0.064943 0.155018 C\n0.389815 0.564943 0.344982 C\n0.889815 0.935057 0.844982 C\n0.550421 0.229391 0.847304 N\n0.050421 0.270609 0.347304 N\n0.449579 0.770609 0.152696 N\n0.949579 0.729391 0.652696 N\n0.831424 0.570088 0.893204 N\n0.331424 0.929912 0.393204 N\n0.168576 0.429912 0.106796 N\n0.668576 0.070088 0.606796 N\n0.315315 0.570425 0.895493 N\n0.815315 0.929575 0.395493 N\n0.684685 0.429575 0.104507 N\n0.184685 0.070425 0.604507 N\n0.451063 0.753945 0.650716 N\n0.951063 0.746055 0.150716 N\n0.548937 0.246055 0.349284 N\n0.048937 0.253945 0.849284 N\n0.168188 0.399257 0.603368 N\n0.668188 0.100743 0.103368 N\n0.831812 0.600743 0.396632 N\n0.331812 0.899257 0.896632 N\n0.682325 0.398372 0.601282 N\n0.182325 0.101628 0.101282 N\n0.317675 0.601628 0.398718 N\n0.817675 0.898372 0.898718 N\n",
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],
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"volume": 1222.967667128297,
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"formula_full": "K12 Fe4 C24 N24",
"formula_reduced": "K3Fe(CN)6",
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"energy": -485.1044297,
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"updated_at": "2021-11-28T01:36:44.383000Z",
"spacegroup": 14
},
{
"id": "mp-1304294",
"created_at": "2022-09-04T14:44:25.609986Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n5.154226 -0.135358 -0.930243\n-1.417096 4.322780 2.625180\n-0.081596 0.065777 5.100131\nLi Mn Co O\n3 2 1 6\ndirect\n0.499972 0.499991 0.999803 Li\n0.500091 0.832850 0.334056 Li\n0.500037 0.169393 0.661392 Li\n0.999891 0.330250 0.339488 Mn\n0.000018 0.663782 0.672422 Mn\n0.000130 0.002577 0.994946 Co\n0.228519 0.720382 0.006897 O\n0.212879 0.084746 0.349385 O\n0.240501 0.412007 0.642850 O\n0.771461 0.272839 0.006687 O\n0.786989 0.565978 0.349238 O\n0.759511 0.945205 0.642836 O\n",
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],
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"volume": 111.55319362510424,
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"formula_full": "Li3 Mn2 Co1 O6",
"formula_reduced": "Li3Mn2CoO6",
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}
]
}