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{
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"results": [
{
"id": "mp-1234212",
"created_at": "2022-09-04T14:44:17.408500Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.138896 -0.005473 0.006394\n-0.007022 8.876155 -1.206394\n0.007022 0.176626 8.956022\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.309297 0.879568 0.602457 Ba\n0.690703 0.602457 0.879568 Ba\n0.262465 0.402647 0.180695 Ba\n0.762284 0.106994 0.913805 Ba\n0.237716 0.913805 0.106994 Ba\n0.737535 0.180695 0.402647 Ba\n1.000000 0.590461 0.590461 Mg\n0.267163 0.287716 0.716398 Sc\n0.732837 0.716398 0.287716 Sc\n0.376010 0.492961 0.526231 C\n0.623990 0.526231 0.492961 C\n0.243279 0.584126 0.446330 O\n0.684729 0.681554 0.520959 O\n0.315271 0.520959 0.681554 O\n0.334646 0.338585 0.486578 O\n0.756721 0.446330 0.584126 O\n0.665354 0.486578 0.338585 O\n0.500000 0.151146 0.151146 F\n0.195936 0.093536 0.864204 F\n0.804064 0.864204 0.093536 F\n0.500000 0.859680 0.859680 F\n0.527482 0.132499 0.660775 F\n0.472518 0.660775 0.132499 F\n0.012245 0.371591 0.853485 F\n0.478122 0.346349 0.903196 F\n0.053421 0.137704 0.600637 F\n0.987755 0.853485 0.371591 F\n0.000000 0.754432 0.754432 F\n0.000000 0.169846 0.169846 F\n0.946579 0.600637 0.137704 F\n0.521878 0.903196 0.346349 F\n",
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"elements": [
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"Mg",
"Sc",
"C",
"O",
"F"
],
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"density": 4.493678783946005,
"density_atomic": 0.06335333431843163,
"volume": 489.3191547612207,
"volume_molar": 9.505641375923535,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -211.8262347,
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"updated_at": "2021-11-28T01:36:22.835000Z",
"spacegroup": 5
},
{
"id": "mp-693432",
"created_at": "2022-09-04T14:44:20.959276Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n11.216979 0.000000 0.000000\n0.000000 11.196859 0.000000\n0.000000 8.868533 11.855580\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.134513 0.582438 0.432304 Ti\n0.134513 0.417562 0.067696 Ti\n0.865487 0.582438 0.932304 Ti\n0.865487 0.417562 0.567696 Ti\n0.150520 0.963011 0.949857 H\n0.150520 0.036989 0.550143 H\n0.849480 0.963011 0.449857 H\n0.849480 0.036989 0.050143 H\n0.077248 0.000000 0.250000 C\n0.922752 0.000000 0.750000 C\n0.664093 0.000935 0.368402 Se\n0.664093 0.999065 0.131598 Se\n0.638639 0.197445 0.152279 Se\n0.638639 0.802555 0.347721 Se\n0.361361 0.197445 0.652279 Se\n0.361361 0.802555 0.847721 Se\n0.335907 0.000935 0.868402 Se\n0.335907 0.999065 0.631598 Se\n0.594061 0.623172 0.281077 Cl\n0.594061 0.376828 0.218923 Cl\n0.693459 0.651740 0.949562 Cl\n0.693459 0.348260 0.550438 Cl\n0.635076 0.028974 0.804948 Cl\n0.635076 0.971026 0.695052 Cl\n0.367645 0.834410 0.077097 Cl\n0.367645 0.165590 0.422903 Cl\n0.804770 0.575360 0.599540 Cl\n0.804770 0.424640 0.900460 Cl\n0.745481 0.282127 0.351768 Cl\n0.745481 0.717873 0.148232 Cl\n0.925612 0.420376 0.118136 Cl\n0.925612 0.579624 0.381864 Cl\n0.901499 0.180170 0.477396 Cl\n0.901499 0.819830 0.022604 Cl\n0.098501 0.180170 0.977396 Cl\n0.098501 0.819830 0.522604 Cl\n0.074388 0.420376 0.618136 Cl\n0.074388 0.579624 0.881864 Cl\n0.254519 0.282127 0.851768 Cl\n0.254519 0.717873 0.648232 Cl\n0.195230 0.575360 0.099540 Cl\n0.195230 0.424640 0.400460 Cl\n0.632355 0.834410 0.577097 Cl\n0.632355 0.165590 0.922903 Cl\n0.364924 0.028974 0.304948 Cl\n0.364924 0.971026 0.195052 Cl\n0.306541 0.651740 0.449562 Cl\n0.306541 0.348260 0.050438 Cl\n0.405939 0.623172 0.781077 Cl\n0.405939 0.376828 0.718923 Cl\n0.076558 0.125058 0.217979 O\n0.076558 0.874942 0.282021 O\n0.173746 0.983031 0.877400 O\n0.173746 0.016969 0.622600 O\n0.854945 0.500000 0.750000 O\n0.145055 0.500000 0.250000 O\n0.826254 0.983031 0.377400 O\n0.826254 0.016969 0.122600 O\n0.923442 0.125058 0.717979 O\n0.923442 0.874942 0.782021 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 2.392882579204777,
"density_atomic": 0.04029547957620211,
"volume": 1489.0007671092487,
"volume_molar": 14.944953685466457,
"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -258.56633632,
"energy_per_atom": -4.309438938666667,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.179000Z",
"spacegroup": 13
},
{
"id": "mp-1221041",
"created_at": "2022-09-04T14:44:17.662041Z",
"structure_string": "Na8 Zr3 Si16 Sn1 H16 O52\n1.0\n7.624821 0.000000 0.000000\n-0.008196 8.924647 0.000000\n-0.439316 -0.101894 16.972777\nNa Zr Si Sn H O\n8 3 16 1 16 52\ndirect\n0.394346 0.812061 0.604591 Na\n0.892733 0.811161 0.104300 Na\n0.604640 0.311951 0.895890 Na\n0.105146 0.311657 0.395489 Na\n0.107267 0.188839 0.895700 Na\n0.605654 0.187939 0.395409 Na\n0.894854 0.688343 0.604511 Na\n0.395360 0.688049 0.104110 Na\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.885172 0.342190 0.584533 Si\n0.386681 0.338918 0.082772 Si\n0.118358 0.844202 0.917346 Si\n0.613420 0.842576 0.415799 Si\n0.613319 0.661082 0.917228 Si\n0.114828 0.657810 0.415467 Si\n0.386580 0.157424 0.584201 Si\n0.881642 0.155798 0.082654 Si\n0.748105 0.059067 0.660850 Si\n0.247609 0.057210 0.157063 Si\n0.252196 0.560088 0.841017 Si\n0.751881 0.558741 0.340426 Si\n0.752391 0.942790 0.842937 Si\n0.251895 0.940933 0.339150 Si\n0.248119 0.441259 0.659574 Si\n0.747804 0.439912 0.158983 Si\n0.500000 0.000000 0.000000 Sn\n0.077851 0.899404 0.674859 H\n0.578523 0.898902 0.174254 H\n0.922476 0.399460 0.825570 H\n0.422242 0.399359 0.325446 H\n0.421477 0.101098 0.825746 H\n0.922149 0.100596 0.325141 H\n0.577758 0.600641 0.674554 H\n0.077524 0.600540 0.174430 H\n0.163092 0.802261 0.744350 H\n0.662820 0.802575 0.244461 H\n0.836599 0.302003 0.755795 H\n0.336716 0.301772 0.255545 H\n0.337180 0.197425 0.755539 H\n0.836908 0.197739 0.255650 H\n0.663284 0.698228 0.744455 H\n0.163401 0.697997 0.244205 H\n0.879799 0.957688 0.609695 O\n0.381448 0.955177 0.106926 O\n0.120041 0.458141 0.891000 O\n0.620539 0.457273 0.391122 O\n0.618552 0.044823 0.893074 O\n0.120201 0.042312 0.390305 O\n0.379461 0.542727 0.608878 O\n0.879959 0.541859 0.109000 O\n0.741318 0.465987 0.558052 O\n0.242506 0.462571 0.056283 O\n0.260730 0.971631 0.942429 O\n0.757852 0.966658 0.442419 O\n0.757494 0.537429 0.943717 O\n0.258682 0.534013 0.441948 O\n0.242148 0.033342 0.557581 O\n0.739270 0.028369 0.057571 O\n0.812345 0.236843 0.658431 O\n0.313318 0.234278 0.156563 O\n0.189013 0.738015 0.842695 O\n0.687257 0.736144 0.342089 O\n0.686682 0.765722 0.843437 O\n0.187655 0.763157 0.341569 O\n0.312743 0.263856 0.657911 O\n0.810987 0.261985 0.157305 O\n0.156510 0.814966 0.686643 O\n0.656642 0.814469 0.186745 O\n0.843148 0.315224 0.813587 O\n0.343292 0.314856 0.313259 O\n0.343358 0.185531 0.813255 O\n0.843490 0.185034 0.313357 O\n0.656708 0.685144 0.686741 O\n0.156852 0.684776 0.186413 O\n0.045523 0.446008 0.624673 O\n0.545753 0.443681 0.123449 O\n0.955900 0.946673 0.877570 O\n0.454028 0.945798 0.374942 O\n0.454247 0.556319 0.876551 O\n0.954477 0.553992 0.375327 O\n0.545972 0.054202 0.625058 O\n0.044100 0.053327 0.122430 O\n0.947594 0.232826 0.513635 O\n0.448761 0.230835 0.011014 O\n0.056359 0.733602 0.987248 O\n0.551935 0.733507 0.486412 O\n0.551239 0.769165 0.988986 O\n0.052406 0.767174 0.486365 O\n0.448065 0.266493 0.513588 O\n0.943641 0.266398 0.012752 O\n0.250484 0.500619 0.750296 O\n0.749516 0.499381 0.249704 O\n0.748794 0.002565 0.752130 O\n0.251206 0.997435 0.247870 O\n",
"nsites": 96,
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"elements": [
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"Zr",
"Si",
"Sn",
"H",
"O"
],
"chemical_system": "H-Na-O-Si-Sn-Zr",
"density": 2.693955277526321,
"density_atomic": 0.08311848674844045,
"volume": 1154.9777162154753,
"volume_molar": 7.245248314284299,
"formula_full": "Na8 Zr3 Si16 Sn1 H16 O52",
"formula_reduced": "Na8Zr3Si16Sn(H4O13)4",
"formula_anonymous": "AB3C8D16E16F52",
"energy": -694.15438484,
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"updated_at": "2021-11-28T01:36:31.285000Z",
"spacegroup": 2
},
{
"id": "mp-777400",
"created_at": "2022-09-04T14:43:51.830236Z",
"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.180054 0.038951 0.032135\n-0.685291 5.233925 0.055846\n-1.877822 -2.730400 6.596609\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.919864 0.563792 0.172967 Li\n0.507370 0.500660 0.504313 Mn\n0.998967 0.998035 0.993747 V\n0.440804 0.118089 0.758841 P\n0.555229 0.884829 0.242074 P\n0.271586 0.135170 0.910257 O\n0.362245 0.824959 0.602152 O\n0.365810 0.329881 0.665691 O\n0.242109 0.801239 0.132658 O\n0.746663 0.207360 0.893435 O\n0.644763 0.671883 0.335349 O\n0.647829 0.181858 0.392578 O\n0.719810 0.848419 0.086480 O\n0.118469 0.315604 0.246082 F\n0.877537 0.690696 0.751961 F\n",
"nsites": 15,
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"elements": [
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"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.140354901390997,
"density_atomic": 0.08324768931719151,
"volume": 180.18518139100283,
"volume_molar": 7.234003501351677,
"formula_full": "Li1 Mn1 V1 P2 O8 F2",
"formula_reduced": "LiMnVP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -114.47293926,
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"updated_at": "2021-11-28T01:36:18.954000Z",
"spacegroup": 1
},
{
"id": "mp-759884",
"created_at": "2022-09-04T14:43:52.651442Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n-6.791253 0.000000 0.000000\n3.335121 6.565016 0.000000\n-0.169413 -0.653409 -8.103651\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.244080 0.149362 0.314183 Li\n0.755920 0.850638 0.685817 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.713562 0.229877 0.160951 P\n0.787523 0.772115 0.339355 P\n0.212477 0.227885 0.660645 P\n0.286438 0.770123 0.839049 P\n0.134980 0.346662 0.147876 H\n0.648015 0.336029 0.660797 H\n0.351985 0.663971 0.339203 H\n0.865020 0.653338 0.852124 H\n0.661422 0.354185 0.035256 O\n0.988840 0.885048 0.235274 O\n0.514053 0.128838 0.269793 O\n0.765383 0.068949 0.062845 O\n0.266414 0.071808 0.551760 O\n0.924925 0.379786 0.265187 O\n0.833558 0.653724 0.472750 O\n0.422619 0.374249 0.765649 O\n0.227562 0.282039 0.100131 O\n0.728601 0.281801 0.584224 O\n0.271399 0.718199 0.415776 O\n0.772438 0.717961 0.899869 O\n0.577381 0.625751 0.234351 O\n0.166442 0.346276 0.527250 O\n0.075075 0.620214 0.734813 O\n0.733586 0.928192 0.448240 O\n0.234617 0.931051 0.937155 O\n0.485947 0.871162 0.730207 O\n0.011160 0.114952 0.764726 O\n0.338578 0.645815 0.964744 O\n",
"nsites": 34,
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"elements": [
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"P",
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],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.095681794370782,
"density_atomic": 0.09410495455131956,
"volume": 361.2987239843818,
"volume_molar": 6.399387565418634,
"formula_full": "Li2 Mn2 V2 P4 H4 O20",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.70300092,
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"updated_at": "2021-11-28T01:36:25.202000Z",
"spacegroup": 2
},
{
"id": "mp-757146",
"created_at": "2022-09-04T14:43:42.334663Z",
"structure_string": "Li12 Mn2 Fe2 P4 C4 O28\n1.0\n0.503792 5.019288 6.501433\n-0.503122 -5.019572 6.501664\n8.099138 -4.841974 0.000498\nLi Mn Fe P C O\n12 2 2 4 4 28\ndirect\n0.578571 0.671374 0.103486 Li\n0.078699 0.171479 0.103482 Li\n0.919693 0.830280 0.894610 Li\n0.419721 0.330363 0.894557 Li\n0.280729 0.735578 0.271341 Li\n0.780880 0.235622 0.271389 Li\n0.514406 0.969103 0.271490 Li\n0.014473 0.469214 0.271434 Li\n0.988408 0.532548 0.728579 Li\n0.488448 0.032528 0.728528 Li\n0.217235 0.761530 0.728365 Li\n0.717382 0.261480 0.728398 Li\n0.565332 0.684559 0.662298 Mn\n0.065365 0.184687 0.662318 Mn\n0.435137 0.314893 0.332231 Fe\n0.935022 0.814976 0.332066 Fe\n0.697150 0.552802 0.408263 P\n0.197163 0.052826 0.408244 P\n0.801089 0.948872 0.590455 P\n0.301011 0.448939 0.590446 P\n0.726631 0.023459 0.039079 C\n0.226586 0.523446 0.039070 C\n0.775574 0.474486 0.963563 C\n0.275563 0.974502 0.963540 C\n0.862323 0.887671 0.062409 O\n0.362307 0.387691 0.062421 O\n0.381149 0.868894 0.104086 O\n0.881250 0.368970 0.104103 O\n0.699001 0.051157 0.163034 O\n0.199011 0.551074 0.163069 O\n0.671925 0.078055 0.427470 O\n0.171848 0.578131 0.427488 O\n0.549323 0.700597 0.424433 O\n0.049382 0.200672 0.424408 O\n0.947836 0.802121 0.571261 O\n0.447713 0.302196 0.571197 O\n0.824169 0.425721 0.572816 O\n0.324169 0.925726 0.572792 O\n0.805301 0.444832 0.841064 O\n0.305291 0.944862 0.841042 O\n0.120242 0.629767 0.899259 O\n0.620368 0.129749 0.899253 O\n0.639776 0.610084 0.939569 O\n0.139820 0.110156 0.939552 O\n0.608042 0.454839 0.306444 O\n0.107988 0.954930 0.306397 O\n0.795117 0.641976 0.306479 O\n0.295202 0.141934 0.306481 O\n0.890437 0.044706 0.694060 O\n0.390375 0.544763 0.694051 O\n0.705226 0.859554 0.694079 O\n0.205139 0.359626 0.694049 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Mn",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Mn-O-P",
"density": 2.7406649471853437,
"density_atomic": 0.09280516932140091,
"volume": 560.3136159357103,
"volume_molar": 6.489014355595052,
"formula_full": "Li12 Mn2 Fe2 P4 C4 O28",
"formula_reduced": "Li6MnFeP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -379.04864974,
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"updated_at": "2021-11-28T01:36:14.715000Z",
"spacegroup": 6
},
{
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"id": "mp-684935",
"created_at": "2022-09-04T14:43:49.113488Z",
"structure_string": "Ba2 Ho2 Al3 Si5 N11 O3\n1.0\n3.168268 -5.487602 0.000000\n3.168268 5.487602 0.000000\n0.000000 0.000000 10.729854\nBa Ho Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.128482 Ba\n0.666667 0.333333 0.651768 Ba\n0.333333 0.666667 0.628178 Ho\n0.666667 0.333333 0.350459 Ho\n0.160312 0.839688 0.434138 Al\n0.160312 0.320623 0.434138 Al\n0.679377 0.839688 0.434138 Al\n0.000000 0.000000 0.712535 Si\n0.000000 0.000000 0.215724 Si\n0.341673 0.170837 0.931032 Si\n0.829163 0.658327 0.931032 Si\n0.829163 0.170837 0.931032 Si\n0.146165 0.853835 0.265386 N\n0.146165 0.292329 0.265386 N\n0.000000 0.000000 0.536938 N\n0.000000 0.000000 0.018976 N\n0.283753 0.141876 0.780398 N\n0.488035 0.511965 0.487594 N\n0.707671 0.853835 0.265386 N\n0.488035 0.976070 0.487594 N\n0.858124 0.716247 0.780398 N\n0.023930 0.511965 0.487594 N\n0.858124 0.141876 0.780398 N\n0.939603 0.469801 0.974084 O\n0.530199 0.060397 0.974084 O\n0.530199 0.469801 0.974084 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Ba",
"Ho",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-Ho-N-O-Si",
"density": 4.575056063728946,
"density_atomic": 0.06968591760214457,
"volume": 373.10264246559706,
"volume_molar": 8.64183319559915,
"formula_full": "Ba2 Ho2 Al3 Si5 N11 O3",
"formula_reduced": "Ba2Ho2Al3Si5N11O3",
"formula_anonymous": "A2B2C3D3E5F11",
"energy": -193.3470372,
"energy_per_atom": -7.4364245076923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.3150372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.288000Z",
"spacegroup": 156
}
]
}