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{
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{
"id": "mp-1198616",
"created_at": "2022-09-04T14:43:52.014225Z",
"structure_string": "Na4 In4 B4 P8 H4 O36\n1.0\n5.261578 0.000000 0.000000\n0.000000 17.003478 0.000000\n-4.636324 0.000000 7.881057\nNa In B P H O\n4 4 4 8 4 36\ndirect\n0.480973 0.160319 0.339785 Na\n0.519027 0.660319 0.160215 Na\n0.519027 0.839681 0.660215 Na\n0.480973 0.339681 0.839785 Na\n0.966118 0.340338 0.294267 In\n0.033882 0.840338 0.205733 In\n0.033882 0.659662 0.705733 In\n0.966118 0.159662 0.794267 In\n0.145077 0.525093 0.253106 B\n0.854923 0.025093 0.246894 B\n0.854923 0.474907 0.746894 B\n0.145077 0.974907 0.753106 B\n0.281192 0.667605 0.425179 P\n0.718808 0.167605 0.074821 P\n0.718808 0.332395 0.574821 P\n0.281192 0.832395 0.925179 P\n0.764878 0.912116 0.434885 P\n0.235122 0.412116 0.065115 P\n0.235122 0.087884 0.565115 P\n0.764878 0.587884 0.934885 P\n0.209368 0.475539 0.471571 H\n0.790632 0.975539 0.028429 H\n0.790632 0.524461 0.528429 H\n0.209368 0.024461 0.971571 H\n0.040168 0.657033 0.472771 O\n0.959832 0.157033 0.027229 O\n0.959832 0.342967 0.527229 O\n0.040168 0.842967 0.972771 O\n0.011097 0.865033 0.432548 O\n0.988903 0.365033 0.067452 O\n0.988903 0.134967 0.567452 O\n0.011097 0.634967 0.932548 O\n0.165130 0.719704 0.265837 O\n0.834870 0.219704 0.234163 O\n0.834870 0.280296 0.734163 O\n0.165130 0.780296 0.765837 O\n0.133814 0.059632 0.379157 O\n0.866186 0.559632 0.120843 O\n0.866186 0.940368 0.620843 O\n0.133814 0.440368 0.879157 O\n0.067590 0.470039 0.350519 O\n0.932410 0.970039 0.149481 O\n0.932410 0.529961 0.649481 O\n0.067590 0.029961 0.850519 O\n0.689096 0.986904 0.318850 O\n0.310904 0.486904 0.181150 O\n0.310904 0.013096 0.681150 O\n0.689096 0.513096 0.818850 O\n0.353683 0.585066 0.371589 O\n0.646317 0.085066 0.128411 O\n0.646317 0.414934 0.628411 O\n0.353683 0.914934 0.871589 O\n0.425786 0.302107 0.425311 O\n0.574214 0.802107 0.074689 O\n0.574214 0.697893 0.574689 O\n0.425786 0.197893 0.925311 O\n0.487932 0.865280 0.385667 O\n0.512068 0.365280 0.114333 O\n0.512068 0.134720 0.614333 O\n0.487932 0.634720 0.885667 O\n",
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"formula_full": "Na4 In4 B4 P8 H4 O36",
"formula_reduced": "NaInBP2HO9",
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"updated_at": "2021-11-28T01:36:25.261000Z",
"spacegroup": 14
},
{
"id": "mp-753626",
"created_at": "2022-09-04T14:39:09.714300Z",
"structure_string": "Li4 Nd2 P2 C2 O14\n1.0\n6.918648 0.000000 0.000000\n0.000000 4.993015 0.000000\n0.000000 0.510368 9.270096\nLi Nd P C O\n4 2 2 2 14\ndirect\n0.526458 0.792023 0.803469 Li\n0.973542 0.792023 0.803469 Li\n0.473542 0.207977 0.196531 Li\n0.026458 0.207977 0.196531 Li\n0.250000 0.256674 0.624537 Nd\n0.750000 0.743326 0.375463 Nd\n0.750000 0.259343 0.602596 P\n0.250000 0.740657 0.397404 P\n0.250000 0.259325 0.931507 C\n0.750000 0.740675 0.068493 C\n0.750000 0.722748 0.932150 O\n0.250000 0.029876 0.869916 O\n0.250000 0.477066 0.843058 O\n0.931775 0.115835 0.665028 O\n0.568225 0.115835 0.665028 O\n0.250000 0.757047 0.566540 O\n0.750000 0.563541 0.628243 O\n0.250000 0.436459 0.371757 O\n0.750000 0.242953 0.433460 O\n0.431775 0.884165 0.334972 O\n0.068225 0.884165 0.334972 O\n0.750000 0.522934 0.156942 O\n0.750000 0.970124 0.130084 O\n0.250000 0.277252 0.067850 O\n",
"nsites": 24,
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"elements": [
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"Nd",
"P",
"C",
"O"
],
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"density": 3.247130436108286,
"density_atomic": 0.07494504137697863,
"volume": 320.2346620809558,
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"formula_full": "Li4 Nd2 P2 C2 O14",
"formula_reduced": "Li2NdPCO7",
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"energy": -181.61552787,
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"spacegroup": 11
},
{
"id": "mp-27473",
"created_at": "2022-09-04T14:42:25.949558Z",
"structure_string": "Sb8 Te4 F56\n1.0\n14.565431 0.000000 0.000000\n0.000000 7.611064 0.000000\n0.000000 0.262764 9.999465\nSb Te F\n8 4 56\ndirect\n0.108263 0.666217 0.269441 Sb\n0.608263 0.333783 0.230559 Sb\n0.891737 0.333783 0.730559 Sb\n0.391737 0.666217 0.769441 Sb\n0.944289 0.097325 0.241413 Sb\n0.444289 0.902675 0.258587 Sb\n0.055711 0.902675 0.758587 Sb\n0.555711 0.097325 0.741413 Sb\n0.730333 0.783058 0.026161 Te\n0.230333 0.216942 0.473839 Te\n0.269667 0.216942 0.973839 Te\n0.769667 0.783058 0.526161 Te\n0.022938 0.529325 0.175864 F\n0.522938 0.470675 0.324136 F\n0.977062 0.470675 0.824136 F\n0.477062 0.529325 0.675864 F\n0.183871 0.831522 0.357751 F\n0.683871 0.168478 0.142249 F\n0.816129 0.168478 0.642249 F\n0.316129 0.831522 0.857751 F\n0.038620 0.643365 0.428073 F\n0.538620 0.356635 0.071927 F\n0.961380 0.356635 0.571927 F\n0.461380 0.643365 0.928073 F\n0.828176 0.632447 0.408739 F\n0.328176 0.367553 0.091261 F\n0.171824 0.367553 0.591261 F\n0.671824 0.632447 0.908739 F\n0.713770 0.899227 0.379267 F\n0.213770 0.100773 0.120733 F\n0.286230 0.100773 0.620733 F\n0.786230 0.899227 0.879267 F\n0.668096 0.635092 0.540163 F\n0.168096 0.364908 0.959837 F\n0.331904 0.364908 0.459837 F\n0.831904 0.635092 0.040163 F\n0.649178 0.964955 0.648826 F\n0.149178 0.035045 0.851174 F\n0.350822 0.035045 0.351174 F\n0.850822 0.964955 0.148826 F\n0.598246 0.980659 0.903326 F\n0.098246 0.019341 0.596674 F\n0.401754 0.019341 0.096674 F\n0.901754 0.980659 0.403326 F\n0.316114 0.461798 0.816960 F\n0.816114 0.538202 0.683040 F\n0.683886 0.538202 0.183040 F\n0.183886 0.461798 0.316960 F\n0.505997 0.172884 0.576097 F\n0.005997 0.827116 0.923903 F\n0.494003 0.827116 0.423903 F\n0.994003 0.172884 0.076097 F\n0.452629 0.182582 0.837639 F\n0.952629 0.817418 0.662361 F\n0.547371 0.817418 0.162361 F\n0.047371 0.182582 0.337639 F\n0.632064 0.292675 0.765603 F\n0.132064 0.707325 0.734397 F\n0.367936 0.707325 0.234397 F\n0.867936 0.292675 0.265603 F\n0.476834 0.877119 0.716702 F\n0.976834 0.122881 0.783298 F\n0.523166 0.122881 0.283298 F\n0.023166 0.877119 0.216702 F\n0.325618 0.713260 0.610160 F\n0.825618 0.286740 0.889840 F\n0.674382 0.286740 0.389840 F\n0.174382 0.713260 0.110160 F\n",
"nsites": 68,
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"elements": [
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],
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"density_atomic": 0.06134277718950072,
"volume": 1108.5249660271122,
"volume_molar": 9.81719614910219,
"formula_full": "Sb8 Te4 F56",
"formula_reduced": "Sb2TeF14",
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"energy": -327.66740554,
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},
{
"id": "mp-18147",
"created_at": "2022-09-04T14:42:44.692614Z",
"structure_string": "Li6 Ga6 Si6 O24\n1.0\n5.034481 -6.914535 0.000000\n5.034481 6.914535 0.000000\n-4.462188 0.000000 7.296964\nLi Ga Si O\n6 6 6 24\ndirect\n0.789584 0.566406 0.391201 Li\n0.276309 0.873877 0.106463 Li\n0.873877 0.106463 0.276309 Li\n0.106463 0.276309 0.873877 Li\n0.566406 0.391201 0.789584 Li\n0.391201 0.789584 0.566406 Li\n0.762187 0.946913 0.542271 Ga\n0.946913 0.542271 0.762187 Ga\n0.542271 0.762187 0.946913 Ga\n0.230580 0.055348 0.465363 Ga\n0.055348 0.465363 0.230580 Ga\n0.465363 0.230580 0.055348 Ga\n0.718495 0.124161 0.905397 Si\n0.124161 0.905397 0.718495 Si\n0.905397 0.718495 0.124161 Si\n0.433413 0.612023 0.204199 Si\n0.612023 0.204199 0.433413 Si\n0.204199 0.433413 0.612023 Si\n0.295257 0.620799 0.301511 O\n0.642884 0.702703 0.369550 O\n0.369550 0.642884 0.702703 O\n0.996847 0.937732 0.268953 O\n0.937732 0.268953 0.996847 O\n0.268953 0.996847 0.937732 O\n0.006123 0.023423 0.689267 O\n0.023423 0.689267 0.006123 O\n0.689267 0.006123 0.023423 O\n0.702703 0.369550 0.642884 O\n0.301511 0.295257 0.620799 O\n0.620799 0.301511 0.295257 O\n0.398314 0.063344 0.367781 O\n0.367781 0.398314 0.063344 O\n0.063344 0.367781 0.398314 O\n0.646662 0.979941 0.692633 O\n0.692633 0.646662 0.979941 O\n0.979941 0.692633 0.646662 O\n0.917788 0.595990 0.239423 O\n0.239423 0.917788 0.595990 O\n0.595990 0.239423 0.917788 O\n0.090185 0.421479 0.735619 O\n0.735619 0.090185 0.421479 O\n0.421479 0.735619 0.090185 O\n",
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"formula_full": "Li6 Ga6 Si6 O24",
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"spacegroup": 146
},
{
"id": "mp-1227559",
"created_at": "2022-09-04T14:46:11.644114Z",
"structure_string": "Ca4 Si2 O8\n1.0\n2.694120 5.093963 0.000000\n-2.694120 5.093963 0.000000\n0.000000 0.459888 6.867171\nCa Si O\n4 2 8\ndirect\n0.629533 0.724086 0.320879 Ca\n0.275914 0.370467 0.679121 Ca\n0.973473 0.026527 0.500000 Ca\n0.048734 0.951266 0.000000 Ca\n0.656944 0.674869 0.793895 Si\n0.325131 0.343056 0.206105 Si\n0.392266 0.785286 0.648405 O\n0.892601 0.338172 0.748715 O\n0.798596 0.850090 0.718017 O\n0.661828 0.107399 0.251285 O\n0.214714 0.607734 0.351595 O\n0.149910 0.201404 0.281983 O\n0.537630 0.742774 0.016439 O\n0.257226 0.462370 0.983561 O\n",
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"formula_full": "Ca4 Si2 O8",
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{
"id": "mp-627043",
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"structure_string": "Ba8 H16 O16\n1.0\n6.869420 0.000000 0.000000\n-0.150744 8.139824 0.000000\n-1.331916 -0.069049 9.398103\nBa H O\n8 16 16\ndirect\n0.736468 0.861820 0.097776 Ba\n0.241628 0.644125 0.600192 Ba\n0.243403 0.147059 0.903042 Ba\n0.742904 0.351119 0.405774 Ba\n0.709861 0.924601 0.653734 Ba\n0.216750 0.553495 0.170934 Ba\n0.279415 0.038300 0.321881 Ba\n0.789243 0.445839 0.815627 Ba\n0.813610 0.952716 0.374137 H\n0.141144 0.615165 0.879753 H\n0.366513 0.106058 0.621641 H\n0.693350 0.454339 0.114690 H\n0.656553 0.155313 0.824494 H\n0.092212 0.315128 0.314118 H\n0.227903 0.844686 0.023003 H\n0.722085 0.645539 0.510246 H\n0.887659 0.181986 0.064618 H\n0.376797 0.326015 0.546277 H\n0.879794 0.765958 0.874638 H\n0.543067 0.761261 0.357031 H\n0.048368 0.147227 0.626535 H\n0.550024 0.219504 0.128841 H\n0.952157 0.712659 0.376328 H\n0.461702 0.651197 0.875054 H\n0.684486 0.004961 0.369592 O\n0.191463 0.501160 0.875859 O\n0.311044 0.992448 0.616450 O\n0.805297 0.531109 0.114928 O\n0.646691 0.129250 0.922994 O\n0.142749 0.371427 0.403964 O\n0.346604 0.869073 0.091935 O\n0.849764 0.629970 0.575224 O\n0.013447 0.161111 0.124597 O\n0.498302 0.315031 0.614251 O\n0.013070 0.811729 0.883272 O\n0.499321 0.660579 0.400146 O\n0.942806 0.192619 0.674234 O\n0.461451 0.289195 0.173255 O\n0.030120 0.791295 0.328923 O\n0.561787 0.704074 0.824665 O\n",
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{
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"total_magnetization": 3.9726448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.408000Z",
"spacegroup": 64
}
]
}