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{
"id": "mp-626605",
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"structure_string": "Al8 H24 O24\n1.0\n5.237479 0.000000 0.000000\n0.000000 8.780184 0.000000\n0.000000 0.000000 9.423764\nAl H O\n8 24 24\ndirect\n0.983083 0.169402 0.498202 Al\n0.516917 0.669402 0.501798 Al\n0.483083 0.830598 0.001798 Al\n0.016917 0.330598 0.998202 Al\n0.016917 0.830598 0.501798 Al\n0.483083 0.330598 0.498202 Al\n0.516917 0.169402 0.998202 Al\n0.983083 0.669402 0.001798 Al\n0.198157 0.512361 0.613883 H\n0.301843 0.012361 0.386117 H\n0.698157 0.487639 0.886117 H\n0.801843 0.987639 0.113883 H\n0.801843 0.487639 0.386117 H\n0.698157 0.987639 0.613883 H\n0.301843 0.512361 0.113883 H\n0.198157 0.012361 0.886117 H\n0.322990 0.146534 0.694658 H\n0.177010 0.646534 0.305342 H\n0.822990 0.853466 0.805342 H\n0.677010 0.353466 0.194658 H\n0.677010 0.853466 0.305342 H\n0.822990 0.353466 0.694658 H\n0.177010 0.146534 0.194658 H\n0.322990 0.646534 0.805342 H\n0.854523 0.635087 0.698748 H\n0.645477 0.135087 0.301252 H\n0.354523 0.364913 0.801252 H\n0.145477 0.864913 0.198748 H\n0.145477 0.364913 0.301252 H\n0.354523 0.864913 0.698748 H\n0.645477 0.635087 0.198748 H\n0.854523 0.135087 0.801252 H\n0.383814 0.504370 0.617535 O\n0.116186 0.004370 0.382465 O\n0.883814 0.495630 0.882465 O\n0.616186 0.995630 0.117535 O\n0.616186 0.495630 0.382465 O\n0.883814 0.995630 0.617535 O\n0.116186 0.504370 0.117535 O\n0.383814 0.004370 0.882465 O\n0.283534 0.192280 0.603674 O\n0.216466 0.692280 0.396326 O\n0.783534 0.807720 0.896326 O\n0.716466 0.307720 0.103674 O\n0.716466 0.807720 0.396326 O\n0.783534 0.307720 0.603674 O\n0.216466 0.192280 0.103674 O\n0.283534 0.692280 0.896326 O\n0.829826 0.677735 0.604331 O\n0.670174 0.177735 0.395669 O\n0.329826 0.322265 0.895669 O\n0.170174 0.822265 0.104331 O\n0.170174 0.322265 0.395669 O\n0.329826 0.822265 0.604331 O\n0.670174 0.677735 0.104331 O\n0.829826 0.177735 0.895669 O\n",
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"spacegroup": 61
},
{
"id": "mp-505603",
"created_at": "2022-09-04T14:40:28.068136Z",
"structure_string": "Pb20 S4 O32\n1.0\n12.005881 0.000000 0.000000\n0.000000 7.485022 0.000000\n0.000000 0.195743 11.913847\nPb S O\n20 4 32\ndirect\n0.758636 0.108328 0.612143 Pb\n0.258636 0.891672 0.887857 Pb\n0.241364 0.891672 0.387857 Pb\n0.741364 0.108328 0.112143 Pb\n0.089620 0.123167 0.607018 Pb\n0.589620 0.876833 0.892982 Pb\n0.910380 0.876833 0.392982 Pb\n0.410380 0.123167 0.107018 Pb\n0.741444 0.632659 0.611780 Pb\n0.241444 0.367341 0.888220 Pb\n0.258556 0.367341 0.388220 Pb\n0.758556 0.632659 0.111780 Pb\n0.939443 0.375557 0.385991 Pb\n0.439443 0.624443 0.114009 Pb\n0.060557 0.624443 0.614009 Pb\n0.560557 0.375557 0.885991 Pb\n0.583380 0.861308 0.371250 Pb\n0.083380 0.138692 0.128750 Pb\n0.416620 0.138692 0.628750 Pb\n0.916620 0.861308 0.871250 Pb\n0.895111 0.356192 0.846761 S\n0.395111 0.643808 0.653239 S\n0.104889 0.643808 0.153239 S\n0.604889 0.356192 0.346761 S\n0.083781 0.867072 0.491843 O\n0.583781 0.132928 0.008157 O\n0.916219 0.132928 0.508157 O\n0.416219 0.867072 0.991843 O\n0.901033 0.609113 0.502095 O\n0.401033 0.390887 0.997905 O\n0.098967 0.390887 0.497905 O\n0.598967 0.609113 0.002095 O\n0.727264 0.872805 0.488910 O\n0.227264 0.127195 0.011090 O\n0.272736 0.127195 0.511090 O\n0.772736 0.872805 0.988910 O\n0.823997 0.862573 0.708344 O\n0.323997 0.137427 0.791656 O\n0.176003 0.137427 0.291656 O\n0.676003 0.862573 0.208344 O\n0.908624 0.374191 0.721441 O\n0.408624 0.625809 0.778559 O\n0.091376 0.625809 0.278559 O\n0.591376 0.374191 0.221441 O\n0.797270 0.238266 0.871997 O\n0.297270 0.761734 0.628003 O\n0.202730 0.761734 0.128003 O\n0.702730 0.238266 0.371997 O\n0.871418 0.537998 0.893678 O\n0.371418 0.462002 0.606322 O\n0.128582 0.462002 0.106322 O\n0.628582 0.537998 0.393678 O\n0.997305 0.276433 0.896876 O\n0.497305 0.723567 0.603124 O\n0.002695 0.723567 0.103124 O\n0.502695 0.276433 0.396876 O\n",
"nsites": 56,
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"elements": [
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"S",
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],
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"density": 7.42032613814718,
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"volume": 1070.6293233635847,
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"formula_full": "Pb20 S4 O32",
"formula_reduced": "Pb5SO8",
"formula_anonymous": "AB5C8",
"energy": -343.25367102,
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"updated_at": "2021-11-28T01:34:59.154000Z",
"spacegroup": 14
},
{
"id": "mp-557181",
"created_at": "2022-09-04T14:47:34.378151Z",
"structure_string": "K12 Na12 N8 O32\n1.0\n7.104118 0.000000 0.000000\n0.000000 7.384121 0.000000\n0.000000 0.000000 16.320328\nK Na N O\n12 12 8 32\ndirect\n0.085191 0.206168 0.866996 K\n0.914809 0.793832 0.133004 K\n0.250000 0.500000 0.010730 K\n0.750000 0.500000 0.989270 K\n0.250000 0.000000 0.510730 K\n0.750000 0.000000 0.489270 K\n0.585191 0.293832 0.633004 K\n0.585191 0.206168 0.133004 K\n0.085191 0.293832 0.366996 K\n0.414809 0.706168 0.366996 K\n0.914809 0.706168 0.633004 K\n0.414809 0.793832 0.866996 K\n0.750000 0.500000 0.792916 Na\n0.250000 0.500000 0.530400 Na\n0.750000 0.000000 0.757882 Na\n0.750000 0.500000 0.257882 Na\n0.250000 0.500000 0.207084 Na\n0.250000 0.000000 0.242118 Na\n0.750000 0.500000 0.469600 Na\n0.750000 0.000000 0.292916 Na\n0.750000 0.000000 0.969600 Na\n0.250000 0.500000 0.742118 Na\n0.250000 0.000000 0.030400 Na\n0.250000 0.000000 0.707084 Na\n0.016617 0.240553 0.130166 N\n0.516617 0.240553 0.869834 N\n0.516617 0.259447 0.369834 N\n0.016617 0.259447 0.630166 N\n0.483383 0.759447 0.130166 N\n0.483383 0.740553 0.630166 N\n0.983383 0.759447 0.869834 N\n0.983383 0.740553 0.369834 N\n0.540094 0.578849 0.134904 O\n0.052381 0.644810 0.302556 O\n0.947619 0.144810 0.197444 O\n0.540094 0.921151 0.634904 O\n0.552381 0.855190 0.197444 O\n0.052381 0.855190 0.802556 O\n0.447619 0.144810 0.802556 O\n0.785197 0.769139 0.868886 O\n0.959906 0.421151 0.134904 O\n0.714803 0.230861 0.868886 O\n0.459906 0.421151 0.865096 O\n0.951107 0.164612 0.056532 O\n0.951107 0.335388 0.556532 O\n0.048893 0.664612 0.443468 O\n0.285197 0.730861 0.631114 O\n0.548893 0.664612 0.556532 O\n0.451107 0.335388 0.443468 O\n0.447619 0.355190 0.302556 O\n0.451107 0.164612 0.943468 O\n0.947619 0.355190 0.697444 O\n0.714803 0.269139 0.368886 O\n0.459906 0.078849 0.365096 O\n0.959906 0.078849 0.634904 O\n0.785197 0.730861 0.368886 O\n0.040094 0.921151 0.365096 O\n0.214803 0.269139 0.631114 O\n0.548893 0.835388 0.056532 O\n0.552381 0.644810 0.697444 O\n0.285197 0.769139 0.131114 O\n0.214803 0.230861 0.131114 O\n0.048893 0.835388 0.943468 O\n0.040094 0.578849 0.865096 O\n",
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"elements": [
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"formula_full": "K12 Na12 N8 O32",
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"updated_at": "2021-11-28T01:38:10.734000Z",
"spacegroup": 60
},
{
"id": "mp-1210280",
"created_at": "2022-09-04T14:48:23.623456Z",
"structure_string": "Nb12 Se48\n1.0\n8.499407 0.000000 0.000000\n0.000000 8.499407 0.000000\n0.000000 0.000000 19.660637\nNb Se\n12 48\ndirect\n0.500000 0.000000 0.759881 Nb\n0.500000 0.000000 0.415714 Nb\n0.000000 0.500000 0.927934 Nb\n0.500000 0.000000 0.072066 Nb\n0.500000 0.000000 0.259881 Nb\n0.000000 0.500000 0.240119 Nb\n0.000000 0.500000 0.584286 Nb\n0.500000 0.000000 0.572066 Nb\n0.000000 0.500000 0.427934 Nb\n0.000000 0.500000 0.084286 Nb\n0.000000 0.500000 0.740119 Nb\n0.500000 0.000000 0.915714 Nb\n0.763120 0.398171 0.002383 Se\n0.236880 0.601829 0.002383 Se\n0.101829 0.263120 0.002383 Se\n0.898171 0.736880 0.002383 Se\n0.780679 0.396873 0.333809 Se\n0.219321 0.603127 0.333809 Se\n0.103127 0.280679 0.333809 Se\n0.896873 0.719321 0.333809 Se\n0.719321 0.103127 0.666191 Se\n0.280679 0.896873 0.666191 Se\n0.396873 0.219321 0.666191 Se\n0.603127 0.780679 0.666191 Se\n0.758312 0.406046 0.665709 Se\n0.241688 0.593954 0.665709 Se\n0.093954 0.258312 0.665709 Se\n0.906046 0.741688 0.665709 Se\n0.593954 0.241688 0.834291 Se\n0.406046 0.758312 0.834291 Se\n0.258312 0.093954 0.834291 Se\n0.741688 0.906046 0.834291 Se\n0.601829 0.236880 0.497617 Se\n0.398171 0.763120 0.497617 Se\n0.263120 0.101829 0.497617 Se\n0.736880 0.898171 0.497617 Se\n0.906046 0.258312 0.165709 Se\n0.093954 0.741688 0.165709 Se\n0.241688 0.406046 0.165709 Se\n0.758312 0.593954 0.165709 Se\n0.736880 0.101829 0.997617 Se\n0.263120 0.898171 0.997617 Se\n0.398171 0.236880 0.997617 Se\n0.601829 0.763120 0.997617 Se\n0.896873 0.280679 0.833809 Se\n0.103127 0.719321 0.833809 Se\n0.219321 0.396873 0.833809 Se\n0.780679 0.603127 0.833809 Se\n0.741688 0.093954 0.334291 Se\n0.258312 0.906046 0.334291 Se\n0.406046 0.241688 0.334291 Se\n0.593954 0.758312 0.334291 Se\n0.898171 0.263120 0.502383 Se\n0.101829 0.736880 0.502383 Se\n0.236880 0.398171 0.502383 Se\n0.763120 0.601829 0.502383 Se\n0.603127 0.219321 0.166191 Se\n0.396873 0.780679 0.166191 Se\n0.280679 0.103127 0.166191 Se\n0.719321 0.896873 0.166191 Se\n",
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{
"id": "mp-559383",
"created_at": "2022-09-04T14:46:35.778415Z",
"structure_string": "Rb4 Lu4 P8 O28\n1.0\n10.848570 0.000000 0.000000\n0.000000 7.769729 0.000000\n0.000000 2.324852 8.385351\nRb Lu P O\n4 4 8 28\ndirect\n0.682021 0.189747 0.940947 Rb\n0.817979 0.189747 0.440947 Rb\n0.182021 0.810253 0.559053 Rb\n0.317979 0.810253 0.059053 Rb\n0.099151 0.235899 0.746348 Lu\n0.900849 0.764101 0.253652 Lu\n0.599151 0.764101 0.753652 Lu\n0.400849 0.235899 0.246348 Lu\n0.864031 0.563604 0.686025 P\n0.098822 0.130275 0.179767 P\n0.135969 0.436396 0.313975 P\n0.635969 0.563604 0.186025 P\n0.401178 0.130275 0.679767 P\n0.364031 0.436396 0.813975 P\n0.901178 0.869725 0.820233 P\n0.598822 0.869725 0.320233 P\n0.498827 0.003549 0.776784 O\n0.771216 0.921681 0.752974 O\n0.090493 0.148170 0.002391 O\n0.576194 0.378663 0.232941 O\n0.923806 0.378663 0.732941 O\n0.434071 0.326719 0.702767 O\n0.772606 0.551607 0.232183 O\n0.934071 0.673281 0.797233 O\n0.728784 0.921681 0.252974 O\n0.909507 0.851830 0.997609 O\n0.110608 0.333374 0.486411 O\n0.998827 0.996451 0.723216 O\n0.001173 0.003549 0.276784 O\n0.565929 0.673281 0.297233 O\n0.889392 0.666626 0.513589 O\n0.501173 0.996451 0.223216 O\n0.727394 0.551607 0.732183 O\n0.272606 0.448393 0.267817 O\n0.227394 0.448393 0.767817 O\n0.610608 0.666626 0.013589 O\n0.076194 0.621337 0.267059 O\n0.228784 0.078319 0.247026 O\n0.065929 0.326719 0.202767 O\n0.409507 0.148170 0.502391 O\n0.389392 0.333374 0.986411 O\n0.423806 0.621337 0.767059 O\n0.271216 0.078319 0.747026 O\n0.590493 0.851830 0.497609 O\n",
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"formula_full": "Rb4 Lu4 P8 O28",
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},
{
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"structure_string": "Li8 Co4 P8 O28\n1.0\n-0.001698 4.815739 0.000225\n-2.157469 0.002010 11.594390\n9.179299 -0.003877 0.853716\nLi Co P O\n8 4 8 28\ndirect\n0.727657 0.160618 0.646850 Li\n0.229199 0.162069 0.146061 Li\n0.244919 0.309590 0.849085 Li\n0.747213 0.307046 0.346883 Li\n0.761442 0.674472 0.150005 Li\n0.271265 0.665076 0.647014 Li\n0.253470 0.806523 0.346897 Li\n0.754946 0.806280 0.846182 Li\n0.250248 0.995665 0.749462 Co\n0.251671 0.497064 0.248292 Co\n0.751897 0.997883 0.249119 Co\n0.751803 0.496564 0.748198 Co\n0.288557 0.871197 0.052962 P\n0.786711 0.872444 0.552747 P\n0.283583 0.632169 0.946133 P\n0.782716 0.632948 0.446725 P\n0.714791 0.372699 0.053549 P\n0.213840 0.372406 0.553770 P\n0.720610 0.133379 0.947316 P\n0.218953 0.132862 0.446938 P\n0.108127 0.752993 0.999671 O\n0.607424 0.753183 0.501478 O\n0.893942 0.253613 0.001314 O\n0.392485 0.252794 0.502194 O\n0.090349 0.097359 0.587383 O\n0.593643 0.099015 0.088625 O\n0.578736 0.402893 0.911925 O\n0.078870 0.402036 0.411693 O\n0.410837 0.599302 0.088103 O\n0.911321 0.599085 0.587985 O\n0.921783 0.901716 0.410841 O\n0.424767 0.902783 0.912092 O\n0.505115 0.663180 0.834706 O\n0.002994 0.663620 0.334690 O\n0.502884 0.838243 0.167194 O\n0.000065 0.840797 0.667960 O\n0.499097 0.162786 0.835359 O\n0.997842 0.162767 0.334572 O\n0.501677 0.340703 0.168512 O\n0.000768 0.340637 0.668902 O\n0.062514 0.556442 0.875506 O\n0.559627 0.557639 0.377022 O\n0.073221 0.953057 0.119302 O\n0.570390 0.954337 0.617290 O\n0.946145 0.058920 0.878826 O\n0.443112 0.058192 0.376871 O\n0.932705 0.454135 0.117964 O\n0.431219 0.454392 0.617987 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.143469693304925,
"density_atomic": 0.09205963976993184,
"volume": 521.4011277901782,
"volume_molar": 6.541564549948335,
"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -343.30233692,
"energy_per_atom": -7.152132019166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.51433692,
"band_gap": 2.9241,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.189000Z",
"spacegroup": 1
},
{
"id": "mp-756574",
"created_at": "2022-09-04T14:44:28.325914Z",
"structure_string": "Li12 Al8 V4 O24\n1.0\n0.625141 -0.095227 7.813217\n5.252521 5.787334 -1.195124\n-5.239615 5.925609 1.137227\nLi Al V O\n12 8 4 24\ndirect\n0.094011 0.509699 0.333107 Li\n0.094178 0.009725 0.832835 Li\n0.905983 0.490300 0.666896 Li\n0.905820 0.990280 0.167166 Li\n0.422020 0.506504 0.155346 Li\n0.421787 0.006197 0.655003 Li\n0.577978 0.493498 0.844654 Li\n0.578213 0.993806 0.344997 Li\n0.746613 0.668914 0.164435 Li\n0.746499 0.169220 0.663723 Li\n0.253386 0.331095 0.835567 Li\n0.253502 0.830786 0.336281 Li\n0.589258 0.173405 0.992953 Al\n0.589196 0.673443 0.493189 Al\n0.410745 0.826597 0.007051 Al\n0.410801 0.326554 0.506813 Al\n0.076875 0.663444 0.009413 Al\n0.076824 0.163267 0.509228 Al\n0.923120 0.336554 0.990594 Al\n0.923175 0.836729 0.490772 Al\n0.752372 0.332342 0.334753 V\n0.247618 0.667650 0.665238 V\n0.751604 0.831334 0.835953 V\n0.248383 0.168656 0.164055 V\n0.254662 0.818482 0.846492 O\n0.254197 0.318655 0.346519 O\n0.745354 0.181504 0.153493 O\n0.745808 0.681347 0.653481 O\n0.073629 0.180275 0.007861 O\n0.074342 0.680413 0.508248 O\n0.926376 0.819729 0.992141 O\n0.925659 0.319574 0.491741 O\n0.581394 0.496491 0.356269 O\n0.581526 0.996845 0.856317 O\n0.418627 0.503514 0.643710 O\n0.418476 0.003156 0.143689 O\n0.427456 0.316513 0.002914 O\n0.427155 0.816115 0.502964 O\n0.572545 0.683488 0.997090 O\n0.572844 0.183892 0.497039 O\n0.245140 0.681087 0.149186 O\n0.245105 0.181210 0.649289 O\n0.754858 0.318920 0.850816 O\n0.754893 0.818792 0.350715 O\n0.924783 0.491265 0.149166 O\n0.924527 0.991322 0.649313 O\n0.075208 0.508738 0.850839 O\n0.075474 0.008675 0.350687 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Al",
"V",
"O"
],
"chemical_system": "Al-Li-O-V",
"density": 3.0140569970420965,
"density_atomic": 0.09823606303841657,
"volume": 488.61892990590366,
"volume_molar": 6.130274945612344,
"formula_full": "Li12 Al8 V4 O24",
"formula_reduced": "Li3Al2VO6",
"formula_anonymous": "AB2C3D6",
"energy": -343.31067672,
"energy_per_atom": -7.152305765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.02267672,
"band_gap": 1.9332000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0339593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.102000Z",
"spacegroup": 2
}
]
}