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{
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{
"id": "mp-758125",
"created_at": "2022-09-04T14:41:10.499851Z",
"structure_string": "Li3 Co6 C6 O21\n1.0\n4.156093 7.122882 0.000000\n-4.156093 7.122882 0.000000\n0.000000 0.167163 7.884141\nLi Co C O\n3 6 6 21\ndirect\n0.997400 0.361402 0.499370 Li\n0.347774 0.652226 0.500000 Li\n0.638598 0.002600 0.500630 Li\n0.998226 0.007064 0.273529 Co\n0.992936 0.001774 0.726471 Co\n0.320114 0.332389 0.810202 Co\n0.336668 0.339323 0.260797 Co\n0.667611 0.679886 0.189798 Co\n0.660677 0.663332 0.739203 Co\n0.000235 0.661432 0.293624 C\n0.336360 0.004007 0.291586 C\n0.662810 0.340151 0.288608 C\n0.338568 0.999765 0.706376 C\n0.995993 0.663640 0.708414 C\n0.659849 0.337190 0.711392 C\n0.024815 0.975185 0.500000 O\n0.078037 0.738598 0.784960 O\n0.170725 0.589467 0.348658 O\n0.083713 0.482638 0.687727 O\n0.350106 0.316539 0.026222 O\n0.238695 0.172179 0.349959 O\n0.479652 0.432641 0.699418 O\n0.175500 0.085129 0.773137 O\n0.261402 0.921963 0.215040 O\n0.436559 0.084717 0.692627 O\n0.590988 0.240981 0.352543 O\n0.738553 0.177614 0.786234 O\n0.410533 0.829275 0.651342 O\n0.517362 0.916287 0.312273 O\n0.683461 0.649894 0.973778 O\n0.827821 0.761305 0.650041 O\n0.567359 0.520348 0.300582 O\n0.914871 0.824500 0.226863 O\n0.915283 0.563441 0.307373 O\n0.759019 0.409012 0.647457 O\n0.822386 0.261447 0.213766 O\n",
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},
{
"id": "mp-1229103",
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"structure_string": "Al1 P2 S6\n1.0\n-2.850900 -5.114202 0.855156\n-2.850900 5.114202 0.855156\n-0.151236 0.000000 -7.271607\nAl P S\n1 2 6\ndirect\n0.814252 0.185748 0.000000 Al\n0.535078 0.573048 0.160627 P\n0.426952 0.464922 0.839373 P\n0.875647 0.565825 0.227977 S\n0.585310 0.941184 0.229853 S\n0.058816 0.414690 0.770147 S\n0.434175 0.124353 0.772023 S\n0.214150 0.279279 0.231740 S\n0.720721 0.785850 0.768260 S\n",
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],
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"density": 2.189409626462303,
"density_atomic": 0.04218142756163975,
"volume": 213.36404480024518,
"volume_molar": 14.276759010111363,
"formula_full": "Al1 P2 S6",
"formula_reduced": "Al(PS3)2",
"formula_anonymous": "AB2C6",
"energy": -45.48171412,
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"spacegroup": 5
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{
"id": "mp-1235054",
"created_at": "2022-09-04T14:41:10.796642Z",
"structure_string": "Li1 Si6 O12\n1.0\n5.013056 0.000000 1.764724\n2.036454 6.989775 2.217704\n0.130738 0.000043 7.631277\nLi Si O\n1 6 12\ndirect\n0.494391 0.250000 0.750000 Li\n0.377198 0.331481 0.331456 Si\n0.040134 0.168519 0.168544 Si\n0.620536 0.672051 0.665087 Si\n0.957673 0.827949 0.834913 Si\n0.994259 0.250000 0.750000 Si\n0.002826 0.750000 0.250000 Si\n0.714195 0.431831 0.724381 O\n0.870407 0.068169 0.775619 O\n0.266474 0.562864 0.274937 O\n0.104275 0.937136 0.225063 O\n0.279966 0.262924 0.570058 O\n0.112948 0.237076 0.929942 O\n0.280618 0.738853 0.721177 O\n0.740647 0.761147 0.778823 O\n0.717024 0.272297 0.268824 O\n0.258146 0.227703 0.231176 O\n0.908800 0.761461 0.064222 O\n0.734483 0.738539 0.435778 O\n",
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"elements": [
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"formula_full": "Li1 Si6 O12",
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{
"id": "mp-756285",
"created_at": "2022-09-04T14:41:11.369974Z",
"structure_string": "V4 O2 F10\n1.0\n2.633917 4.577154 0.000000\n-2.633917 4.577154 0.000000\n0.000000 3.147755 9.015725\nV O F\n4 2 10\ndirect\n0.033169 0.739477 0.867666 V\n0.741075 0.503260 0.628408 V\n0.496740 0.258925 0.371592 V\n0.260523 0.966831 0.132334 V\n0.358837 0.701333 0.757576 O\n0.298667 0.641163 0.242424 O\n0.123403 0.281625 0.499059 F\n0.031777 0.968223 0.000000 F\n0.470247 0.039249 0.244137 F\n0.781450 0.118859 0.751879 F\n0.718375 0.876597 0.500941 F\n0.206392 0.365549 0.005660 F\n0.527850 0.472150 0.500000 F\n0.634451 0.793608 0.994340 F\n0.960751 0.529753 0.755863 F\n0.881141 0.218550 0.248121 F\n",
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"elements": [
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"formula_full": "V4 O2 F10",
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"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:35:16.869000Z",
"spacegroup": 5
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{
"id": "mp-7147",
"created_at": "2022-09-04T14:41:11.530093Z",
"structure_string": "K1 Cr1 P2 S7\n1.0\n4.886257 4.316351 0.000000\n-4.886257 4.316351 0.000000\n0.000000 0.843567 6.528891\nK Cr P S\n1 1 2 7\ndirect\n0.901620 0.098380 0.500000 K\n0.498528 0.501472 0.000000 Cr\n0.357907 0.049501 0.925077 P\n0.950499 0.642093 0.074923 P\n0.027366 0.972634 0.000000 S\n0.178892 0.520705 0.216264 S\n0.366593 0.310496 0.729372 S\n0.689504 0.633407 0.270628 S\n0.844691 0.510495 0.828151 S\n0.489505 0.155309 0.171849 S\n0.479295 0.821108 0.783736 S\n",
"nsites": 11,
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"elements": [
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],
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"density_atomic": 0.039942037223943946,
"volume": 275.39907236894413,
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"formula_full": "K1 Cr1 P2 S7",
"formula_reduced": "KCrP2S7",
"formula_anonymous": "ABC2D7",
"energy": -60.13119257,
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"spacegroup": 5
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{
"id": "mp-1080483",
"created_at": "2022-09-04T14:41:11.965619Z",
"structure_string": "B2 C4 N2\n1.0\n2.537310 2.733162 0.000000\n-2.537310 2.733162 0.000000\n0.000000 0.361165 3.711425\nB C N\n2 4 2\ndirect\n0.756386 0.497483 0.861717 B\n0.502517 0.243614 0.138283 B\n0.506123 0.759737 0.616263 C\n0.000301 0.761044 0.142706 C\n0.238956 0.999699 0.857294 C\n0.240263 0.493877 0.383737 C\n0.050591 0.294191 0.667935 N\n0.705809 0.949409 0.332065 N\n",
"nsites": 8,
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"elements": [
"B",
"C",
"N"
],
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"density": 3.1509183964939096,
"density_atomic": 0.15541051422747154,
"volume": 51.47656862064394,
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"formula_full": "B2 C4 N2",
"formula_reduced": "BC2N",
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"energy": -65.55505635,
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{
"id": "mp-684745",
"created_at": "2022-09-04T14:41:11.974433Z",
"structure_string": "Cs2 Ti2 Nb2 O8 F4\n1.0\n5.248531 5.202359 0.000000\n-5.248531 5.202359 0.000000\n0.000000 5.131233 5.419580\nCs Ti Nb O F\n2 2 2 8 4\ndirect\n0.871136 0.128864 0.500000 Cs\n0.127919 0.872081 0.000000 Cs\n0.008917 0.494829 0.738374 Ti\n0.505171 0.991083 0.261626 Ti\n0.504630 0.520765 0.734140 Nb\n0.479235 0.495370 0.265860 Nb\n0.175958 0.431090 0.508504 O\n0.189591 0.445165 0.858446 O\n0.554835 0.810409 0.141554 O\n0.436973 0.563027 0.000000 O\n0.565616 0.434384 0.500000 O\n0.568910 0.824042 0.491496 O\n0.450064 0.193829 0.348531 O\n0.806171 0.549936 0.651469 O\n0.183416 0.816584 0.500000 F\n0.428456 0.173773 0.005791 F\n0.826227 0.571544 0.994209 F\n0.816776 0.183224 0.000000 F\n",
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{
"id": "mp-1177011",
"created_at": "2022-09-04T14:42:11.926523Z",
"structure_string": "Li6 Mn2 O1 F11\n1.0\n5.106984 0.000000 0.000000\n-2.553492 1.540055 4.669641\n2.553492 -7.192274 4.512481\nLi Mn O F\n6 2 1 11\ndirect\n0.144620 0.343278 0.060287 Li\n0.361629 0.406722 0.689713 Li\n0.633010 0.602463 0.337557 Li\n0.868105 0.147537 0.412443 Li\n0.818791 0.615533 0.930478 Li\n0.633736 0.134467 0.819522 Li\n0.164326 0.894587 0.568638 Mn\n0.338377 0.855413 0.181362 Mn\n0.416277 0.875000 0.375000 O\n0.080032 0.026833 0.219796 F\n0.073221 0.549763 0.706529 F\n0.555017 0.644170 0.135870 F\n0.244768 0.266043 0.470686 F\n0.260078 0.788437 0.983702 F\n0.772994 0.723167 0.530204 F\n0.729988 0.200237 0.043471 F\n0.453559 0.375000 0.875000 F\n0.546718 0.105830 0.614130 F\n0.949410 0.483957 0.279314 F\n0.955343 0.961563 0.766298 F\n",
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{
"id": "mp-772530",
"created_at": "2022-09-04T14:41:13.730330Z",
"structure_string": "V5 O12\n1.0\n4.156967 2.740727 0.000000\n-4.156967 2.740727 0.000000\n0.000000 0.835897 9.023090\nV O\n5 12\ndirect\n0.947420 0.052580 0.500000 V\n0.961505 0.484276 0.220038 V\n0.515724 0.038495 0.779962 V\n0.568522 0.431478 0.500000 V\n0.399586 0.600414 0.000000 V\n0.083777 0.277715 0.101760 O\n0.722285 0.916223 0.898240 O\n0.801005 0.285956 0.632291 O\n0.714044 0.198995 0.367709 O\n0.708030 0.539857 0.121310 O\n0.460143 0.291970 0.878690 O\n0.611386 0.758105 0.604508 O\n0.241895 0.388614 0.395492 O\n0.313461 0.793142 0.142659 O\n0.206858 0.686539 0.857341 O\n0.247680 0.081901 0.612918 O\n0.918099 0.752320 0.387082 O\n",
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{
"id": "mp-758820",
"created_at": "2022-09-04T14:41:12.708269Z",
"structure_string": "Li7 Ni12 O24\n1.0\n4.252460 6.373984 0.000000\n-4.252460 6.373984 0.000000\n0.000000 6.260364 7.469469\nLi Ni O\n7 12 24\ndirect\n0.840820 0.159180 0.500000 Li\n0.745536 0.746718 0.755276 Li\n0.498514 0.501486 0.500000 Li\n0.614893 0.925955 0.235214 Li\n0.303113 0.696887 0.000000 Li\n0.253282 0.254464 0.244724 Li\n0.074045 0.385107 0.764786 Li\n0.702225 0.041808 0.876623 Ni\n0.958192 0.297775 0.123377 Ni\n0.878148 0.869455 0.379441 Ni\n0.793814 0.455662 0.621167 Ni\n0.619885 0.623920 0.128536 Ni\n0.544338 0.206186 0.378833 Ni\n0.458843 0.786486 0.624169 Ni\n0.376080 0.380115 0.871464 Ni\n0.213514 0.541157 0.375831 Ni\n0.130545 0.121852 0.620559 Ni\n0.037979 0.712725 0.872784 Ni\n0.287275 0.962021 0.127216 Ni\n0.915837 0.935853 0.711661 O\n0.855976 0.532089 0.954236 O\n0.977991 0.630052 0.550425 O\n0.608220 0.277434 0.701631 O\n0.900849 0.229571 0.783025 O\n0.781947 0.812331 0.056633 O\n0.516061 0.840259 0.965298 O\n0.722566 0.391780 0.298369 O\n0.648801 0.948410 0.559765 O\n0.770429 0.099151 0.216975 O\n0.542159 0.567890 0.801127 O\n0.676269 0.680301 0.461968 O\n0.319699 0.323731 0.538032 O\n0.432110 0.457841 0.198873 O\n0.223475 0.886144 0.791005 O\n0.369948 0.022009 0.449575 O\n0.291276 0.599613 0.695715 O\n0.467911 0.144024 0.045764 O\n0.187669 0.218053 0.943367 O\n0.113856 0.776525 0.208995 O\n0.400387 0.708724 0.304285 O\n0.051590 0.351199 0.440235 O\n0.159741 0.483939 0.034702 O\n0.064147 0.084163 0.288339 O\n",
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"updated_at": "2021-11-28T01:35:14.734000Z",
"spacegroup": 5
},
{
"id": "mp-1233069",
"created_at": "2022-09-04T14:41:12.933539Z",
"structure_string": "Mg1 V4 Sb2 P6 O24\n1.0\n8.984645 -0.033921 0.071867\n4.498156 7.621190 0.031424\n4.573501 2.535208 7.304164\nMg V Sb P O\n1 4 2 6 24\ndirect\n0.358312 0.749917 0.141747 Mg\n0.142627 0.147542 0.149103 V\n0.350847 0.352464 0.357302 V\n0.656120 0.648764 0.642233 V\n0.857793 0.851407 0.843663 V\n0.973547 0.008664 0.991068 Sb\n0.509353 0.490784 0.526409 Sb\n0.042127 0.750022 0.457914 P\n0.468538 0.036332 0.744645 P\n0.755301 0.463782 0.031331 P\n0.252175 0.563713 0.959720 P\n0.540219 0.936078 0.247815 P\n0.953057 0.250012 0.547178 P\n0.097807 0.306504 0.523382 O\n0.305168 0.573934 0.091930 O\n0.072888 0.901526 0.260501 O\n0.479223 0.105014 0.291751 O\n0.007872 0.812495 0.605774 O\n0.239614 0.598440 0.427440 O\n0.293747 0.011598 0.925556 O\n0.422052 0.233640 0.603939 O\n0.208500 0.394696 0.020650 O\n0.574565 0.488511 0.206383 O\n0.087668 0.752212 0.922344 O\n0.408010 0.925971 0.194841 O\n0.621599 0.006731 0.795611 O\n0.895850 0.266259 0.077658 O\n0.415925 0.577166 0.763389 O\n0.833254 0.609134 0.981599 O\n0.577851 0.747470 0.412101 O\n0.736446 0.922744 0.083925 O\n0.755594 0.411372 0.579135 O\n0.976905 0.193527 0.402355 O\n0.518035 0.890617 0.667202 O\n0.920803 0.088825 0.744713 O\n0.703553 0.494143 0.878426 O\n0.894200 0.687993 0.492123 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Mg",
"V",
"Sb",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sb-V",
"density": 3.4665974658526206,
"density_atomic": 0.074170374739271,
"volume": 498.85146367488426,
"volume_molar": 8.119334412384271,
"formula_full": "Mg1 V4 Sb2 P6 O24",
"formula_reduced": "MgV4Sb2(PO4)6",
"formula_anonymous": "AB2C4D6E24",
"energy": -291.02299880000004,
"energy_per_atom": -7.865486454054055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.7349988,
"band_gap": 0.7107999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.815000Z",
"spacegroup": 5
},
{
"id": "mp-534889",
"created_at": "2022-09-04T14:41:13.424520Z",
"structure_string": "Na3 Ca3 Mg3 Cr3 Si12 O36\n1.0\n4.464197 4.906514 0.000000\n-4.464197 4.906514 0.000000\n0.000000 4.647700 15.344243\nNa Ca Mg Cr Si O\n3 3 3 3 12 36\ndirect\n0.700922 0.299928 0.331834 Na\n0.301338 0.698662 0.500000 Na\n0.700072 0.299078 0.668166 Na\n0.299390 0.700882 0.835092 Ca\n0.702942 0.297058 0.000000 Ca\n0.299118 0.700610 0.164908 Ca\n0.905517 0.096909 0.831635 Mg\n0.090372 0.909628 0.000000 Mg\n0.903091 0.094483 0.168365 Mg\n0.091430 0.906024 0.334721 Cr\n0.904227 0.095773 0.500000 Cr\n0.093976 0.908570 0.665279 Cr\n0.381795 0.193332 0.838437 Si\n0.804936 0.621127 0.826464 Si\n0.192926 0.379099 0.005937 Si\n0.620901 0.807074 0.994063 Si\n0.378873 0.195064 0.173536 Si\n0.806668 0.618205 0.161563 Si\n0.199125 0.380063 0.340644 Si\n0.617588 0.801234 0.327632 Si\n0.382911 0.200966 0.506568 Si\n0.799034 0.617089 0.493432 Si\n0.198766 0.382412 0.672368 Si\n0.619937 0.800875 0.659356 Si\n0.333153 0.370026 0.750583 O\n0.612377 0.102319 0.813247 O\n0.200794 0.028341 0.868658 O\n0.974602 0.800164 0.793458 O\n0.891759 0.388980 0.854960 O\n0.365816 0.337486 0.915538 O\n0.637303 0.663843 0.917554 O\n0.109472 0.613405 0.977236 O\n0.027494 0.200766 0.036151 O\n0.799234 0.972506 0.963849 O\n0.386595 0.890528 0.022764 O\n0.336157 0.362697 0.082446 O\n0.662514 0.634184 0.084462 O\n0.611020 0.108241 0.145040 O\n0.199836 0.025398 0.206542 O\n0.971659 0.799206 0.131342 O\n0.897681 0.387623 0.186753 O\n0.356821 0.341408 0.247957 O\n0.629974 0.666847 0.249417 O\n0.112338 0.616279 0.313075 O\n0.033489 0.194087 0.371491 O\n0.805889 0.961052 0.299809 O\n0.382858 0.893049 0.352335 O\n0.337677 0.360906 0.416074 O\n0.660316 0.634682 0.417729 O\n0.615699 0.106153 0.481789 O\n0.194677 0.035444 0.537290 O\n0.964556 0.805323 0.462710 O\n0.893847 0.384301 0.518211 O\n0.365318 0.339684 0.582271 O\n0.639094 0.662323 0.583926 O\n0.106951 0.617142 0.647665 O\n0.038948 0.194111 0.700191 O\n0.805913 0.966511 0.628509 O\n0.383721 0.887662 0.686925 O\n0.658592 0.643179 0.752043 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Ca-Cr-Mg-Na-O-Si",
"density": 3.2883006283224865,
"density_atomic": 0.08926051607340368,
"volume": 672.1897053637781,
"volume_molar": 6.746701705205997,
"formula_full": "Na3 Ca3 Mg3 Cr3 Si12 O36",
"formula_reduced": "NaCaMgCr(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -474.02254427,
"energy_per_atom": -7.9003757378333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.29354427,
"band_gap": 2.9148,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0002631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.655000Z",
"spacegroup": 5
}
]
}