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{
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"results": [
{
"id": "mp-1028186",
"created_at": "2022-09-04T14:41:17.810704Z",
"structure_string": "Na1 Ca1 Mg14\n1.0\n6.572024 0.012321 0.000000\n-3.275342 5.673058 0.000000\n0.000000 0.000000 10.533550\nNa Ca Mg\n1 1 14\ndirect\n0.169027 0.834513 0.125000 Na\n0.168128 0.334063 0.125000 Ca\n0.166716 0.333357 0.625000 Mg\n0.167601 0.833800 0.625000 Mg\n0.663278 0.327848 0.125000 Mg\n0.666219 0.332744 0.625000 Mg\n0.663278 0.835429 0.125000 Mg\n0.666219 0.833474 0.625000 Mg\n0.338694 0.168855 0.386656 Mg\n0.338694 0.168855 0.863344 Mg\n0.338694 0.669840 0.386656 Mg\n0.338694 0.669840 0.863344 Mg\n0.828444 0.164223 0.380863 Mg\n0.828444 0.164223 0.869137 Mg\n0.828935 0.664468 0.375618 Mg\n0.828935 0.664468 0.874382 Mg\n",
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"formula_full": "Na1 Ca1 Mg14",
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{
"id": "mp-773607",
"created_at": "2022-09-04T14:42:09.200610Z",
"structure_string": "Li4 Ti4 Ni4 O16\n1.0\n3.004048 5.010067 -0.139625\n0.000005 3.076921 9.541620\n3.004052 -5.010069 0.139629\nLi Ti Ni O\n4 4 4 16\ndirect\n0.314311 0.064142 0.185687 Li\n0.814313 0.564142 0.685689 Li\n0.185689 0.435858 0.314313 Li\n0.685687 0.935858 0.814311 Li\n0.750000 0.250000 0.750000 Ti\n0.250000 0.750000 0.250000 Ti\n0.000002 0.000000 0.500001 Ti\n0.499998 0.500000 0.999998 Ti\n0.250003 0.750001 0.750005 Ni\n0.249996 0.250000 0.749995 Ni\n0.750003 0.250000 0.250004 Ni\n0.749998 0.750000 0.249998 Ni\n0.659440 0.131508 0.396269 O\n0.159445 0.631507 0.896277 O\n0.103723 0.131507 0.840555 O\n0.603731 0.631508 0.340559 O\n0.396277 0.368493 0.659445 O\n0.896269 0.868492 0.159440 O\n0.840560 0.368492 0.103730 O\n0.340555 0.868493 0.603723 O\n0.879136 0.359442 0.620864 O\n0.379136 0.859442 0.120864 O\n0.108761 0.130175 0.391235 O\n0.608764 0.630176 0.891239 O\n0.620864 0.140558 0.879136 O\n0.120864 0.640558 0.379136 O\n0.391239 0.369825 0.108765 O\n0.891235 0.869824 0.608761 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 289.7934113404573,
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"formula_full": "Li4 Ti4 Ni4 O16",
"formula_reduced": "LiTiNiO4",
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"spacegroup": 74
},
{
"id": "mp-7826",
"created_at": "2022-09-04T14:48:19.409771Z",
"structure_string": "Hg3 O3\n1.0\n1.878648 -3.253913 0.000000\n1.878648 3.253913 0.000000\n0.000000 0.000000 8.951613\nHg O\n3 3\ndirect\n0.227662 0.227662 0.000000 Hg\n0.000000 0.772338 0.666667 Hg\n0.772338 0.000000 0.333333 Hg\n0.560642 0.560642 0.500000 O\n0.000000 0.439358 0.166667 O\n0.439358 0.000000 0.833333 O\n",
"nsites": 6,
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"elements": [
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"volume": 109.44165337803429,
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"formula_full": "Hg3 O3",
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"formula_anonymous": "AB",
"energy": -19.57552463,
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"updated_at": "2021-11-28T01:39:08.114000Z",
"spacegroup": 152
},
{
"id": "mp-624",
"created_at": "2022-09-04T14:48:18.831080Z",
"structure_string": "B12 As2\n1.0\n4.354687 -3.080704 0.000000\n4.354687 3.080704 0.000000\n2.175257 0.000000 4.870554\nB As\n12 2\ndirect\n0.015386 0.015386 0.324736 B\n0.324736 0.015386 0.015386 B\n0.271746 0.822260 0.822260 B\n0.822260 0.822260 0.271746 B\n0.822260 0.271746 0.822260 B\n0.177740 0.728254 0.177740 B\n0.728254 0.177740 0.177740 B\n0.177740 0.177740 0.728254 B\n0.675264 0.984614 0.984614 B\n0.984614 0.984614 0.675264 B\n0.984614 0.675264 0.984614 B\n0.015386 0.324736 0.015386 B\n0.601030 0.601030 0.601030 As\n0.398970 0.398970 0.398970 As\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "B12 As2",
"formula_reduced": "B6As",
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"updated_at": "2021-11-28T01:39:03.647000Z",
"spacegroup": 166
},
{
"id": "mp-1400241",
"created_at": "2022-09-04T14:48:12.235590Z",
"structure_string": "Ca1 Co4 O8\n1.0\n1.454360 6.333835 0.000000\n-1.454360 6.333835 0.000000\n0.000000 5.750172 6.688989\nCa Co O\n1 4 8\ndirect\n0.532125 0.532125 0.948630 Ca\n0.372243 0.372243 0.438060 Co\n0.850539 0.850539 0.787218 Co\n0.178944 0.178944 0.148681 Co\n0.657103 0.657103 0.498040 Co\n0.151006 0.151006 0.373232 O\n0.560269 0.560269 0.216453 O\n0.468218 0.468218 0.720026 O\n0.879878 0.879878 0.561203 O\n0.856784 0.856784 0.307837 O\n0.214192 0.214192 0.902429 O\n0.170274 0.170274 0.633834 O\n0.812712 0.812712 0.033711 O\n",
"nsites": 13,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 5.441175065579475,
"density_atomic": 0.10549070819322501,
"volume": 123.23360249120886,
"volume_molar": 5.708693081261126,
"formula_full": "Ca1 Co4 O8",
"formula_reduced": "Ca(CoO2)4",
"formula_anonymous": "AB4C8",
"energy": -89.45970539,
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"updated_at": "2021-11-28T01:38:35.934000Z",
"spacegroup": 8
},
{
"id": "mp-762840",
"created_at": "2022-09-04T14:40:12.201534Z",
"structure_string": "Li12 Cr4 P8 H4 O32\n1.0\n-5.029795 -6.322146 -0.415226\n7.924049 -6.199008 4.846521\n-2.135968 6.264112 4.908375\nLi Cr P H O\n12 4 8 4 32\ndirect\n0.749894 0.874916 0.124895 Li\n0.249950 0.124972 0.874901 Li\n0.249873 0.624935 0.374927 Li\n0.749931 0.374988 0.624926 Li\n0.794920 0.031662 0.591471 Li\n0.294874 0.281676 0.341459 Li\n0.294888 0.781676 0.841520 Li\n0.794832 0.531708 0.091461 Li\n0.705168 0.218352 0.158487 Li\n0.205250 0.468317 0.908523 Li\n0.205192 0.968350 0.408510 Li\n0.705291 0.718289 0.658587 Li\n0.499836 0.750085 0.250277 Cr\n0.999992 0.499956 0.500009 Cr\n0.000037 0.999977 0.999896 Cr\n0.499951 0.249961 0.750019 Cr\n0.017165 0.191097 0.460923 P\n0.517181 0.441126 0.210971 P\n0.517191 0.941139 0.710977 P\n0.017186 0.691119 0.960981 P\n0.482849 0.058882 0.289086 P\n0.982841 0.308861 0.039044 P\n0.982817 0.808845 0.539050 P\n0.482839 0.558863 0.789050 P\n0.500000 0.000095 0.000120 H\n0.000001 0.250067 0.750064 H\n0.999988 0.750117 0.250157 H\n0.499968 0.500088 0.500098 H\n0.227444 0.234324 0.519903 O\n0.727448 0.484318 0.269911 O\n0.727452 0.984342 0.769891 O\n0.227454 0.734344 0.019917 O\n0.272560 0.015665 0.230073 O\n0.772565 0.265650 0.980030 O\n0.772551 0.765667 0.480081 O\n0.272567 0.515660 0.730059 O\n0.015678 0.156854 0.632132 O\n0.515680 0.406856 0.382138 O\n0.515683 0.906864 0.882140 O\n0.015700 0.656848 0.132164 O\n0.484329 0.093138 0.117851 O\n0.984324 0.343131 0.867834 O\n0.984326 0.843131 0.367847 O\n0.484306 0.593143 0.617816 O\n0.909773 0.071281 0.259254 O\n0.409768 0.321306 0.009262 O\n0.409722 0.821345 0.509284 O\n0.909774 0.571334 0.759267 O\n0.590219 0.178710 0.490712 O\n0.090266 0.428676 0.240696 O\n0.090225 0.928681 0.740707 O\n0.590275 0.678659 0.990703 O\n0.588465 0.944564 0.301679 O\n0.088461 0.194543 0.051652 O\n0.088455 0.694547 0.551668 O\n0.588466 0.444554 0.801648 O\n0.911532 0.305419 0.448306 O\n0.411539 0.555437 0.198320 O\n0.411544 0.055452 0.698332 O\n0.911543 0.805439 0.948337 O\n",
"nsites": 60,
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"elements": [
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"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P",
"density": 2.9104379028531193,
"density_atomic": 0.09967253144077767,
"volume": 601.971266633778,
"volume_molar": 6.041926168573504,
"formula_full": "Li12 Cr4 P8 H4 O32",
"formula_reduced": "Li3CrP2HO8",
"formula_anonymous": "ABC2D3E8",
"energy": -425.831361,
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},
{
"id": "mp-28439",
"created_at": "2022-09-04T14:39:58.619931Z",
"structure_string": "K1 Sc2 F7\n1.0\n3.302929 -5.386587 0.000000\n3.302929 5.386587 0.000000\n0.000000 0.000000 4.084834\nK Sc F\n1 2 7\ndirect\n0.000000 0.000000 0.000000 K\n0.307509 0.692491 0.500000 Sc\n0.692491 0.307509 0.500000 Sc\n0.500000 0.500000 0.500000 F\n0.334705 0.043826 0.500000 F\n0.665295 0.956174 0.500000 F\n0.298891 0.701109 0.000000 F\n0.701109 0.298891 0.000000 F\n0.956174 0.665295 0.500000 F\n0.043826 0.334705 0.500000 F\n",
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],
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"volume": 145.35076597406365,
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"formula_full": "K1 Sc2 F7",
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"formula_anonymous": "AB2C7",
"energy": -67.75907468999999,
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"updated_at": "2021-11-28T01:34:44.460000Z",
"spacegroup": 65
},
{
"id": "mp-1236333",
"created_at": "2022-09-04T14:44:12.432543Z",
"structure_string": "Li1 Al2 H2 O4\n1.0\n1.432688 7.783362 -0.877308\n-1.432688 7.783362 -0.877308\n0.000000 -0.478486 3.720976\nLi Al H O\n1 2 2 4\ndirect\n0.505810 0.505810 0.777918 Li\n0.699467 0.699467 0.184353 Al\n0.309696 0.309696 0.793904 Al\n0.075844 0.075844 0.279006 H\n0.932901 0.932901 0.133256 H\n0.286135 0.286135 0.271005 O\n0.722781 0.722781 0.708085 O\n0.114640 0.114640 0.093890 O\n0.894392 0.894392 0.871891 O\n",
"nsites": 9,
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"elements": [
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"H",
"O"
],
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"density": 2.5769497126422514,
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"volume": 81.78334289338846,
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"formula_full": "Li1 Al2 H2 O4",
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"formula_anonymous": "AB2C2D4",
"energy": -56.4473896,
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"spacegroup": 44
},
{
"id": "mp-1200292",
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"structure_string": "Si96 O192\n1.0\n0.000000 -0.003710 -13.606316\n0.000000 -20.241155 0.231066\n-20.478111 0.000000 0.000000\nSi O\n96 192\ndirect\n0.179943 0.555450 0.079514 Si\n0.820057 0.444550 0.920486 Si\n0.679943 0.055450 0.420486 Si\n0.320057 0.944550 0.579514 Si\n0.336446 0.530747 0.186229 Si\n0.663554 0.469253 0.813771 Si\n0.836446 0.030747 0.313771 Si\n0.163554 0.969253 0.686229 Si\n0.553325 0.562414 0.220484 Si\n0.446675 0.437586 0.779516 Si\n0.053325 0.062414 0.279516 Si\n0.946675 0.937586 0.720484 Si\n0.536793 0.562269 0.375996 Si\n0.463207 0.437731 0.624004 Si\n0.036793 0.062269 0.124004 Si\n0.963207 0.937731 0.875996 Si\n0.324294 0.527895 0.423225 Si\n0.675706 0.472105 0.576775 Si\n0.824294 0.027895 0.076775 Si\n0.175706 0.972105 0.923225 Si\n0.186718 0.555794 0.304319 Si\n0.813282 0.444206 0.695681 Si\n0.686718 0.055794 0.195681 Si\n0.313282 0.944206 0.804319 Si\n0.180659 0.328619 0.074531 Si\n0.819341 0.671381 0.925469 Si\n0.680659 0.828619 0.425469 Si\n0.319341 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0.722980 Si\n0.533967 0.935556 0.378378 Si\n0.466033 0.064444 0.621622 Si\n0.033967 0.435556 0.121622 Si\n0.966033 0.564444 0.878378 Si\n0.321605 0.973115 0.429048 Si\n0.678395 0.026885 0.570952 Si\n0.821605 0.473115 0.070952 Si\n0.178395 0.526885 0.929048 Si\n0.182562 0.937924 0.312611 Si\n0.817438 0.062076 0.687389 Si\n0.682562 0.437924 0.187389 Si\n0.317438 0.562076 0.812611 Si\n0.185630 0.171983 0.076129 Si\n0.814370 0.828017 0.923871 Si\n0.685630 0.671983 0.423871 Si\n0.314370 0.328017 0.576129 Si\n0.331588 0.131524 0.187328 Si\n0.668412 0.868475 0.812672 Si\n0.831588 0.631525 0.312672 Si\n0.168412 0.368476 0.687328 Si\n0.545742 0.169011 0.227032 Si\n0.454258 0.830989 0.772968 Si\n0.045742 0.669011 0.272968 Si\n0.954258 0.330989 0.727032 Si\n0.538589 0.170112 0.381092 Si\n0.461411 0.829888 0.618908 Si\n0.038589 0.670112 0.118908 Si\n0.961411 0.329888 0.881092 Si\n0.322476 0.130849 0.427481 Si\n0.677524 0.869151 0.572519 Si\n0.822476 0.630849 0.072519 Si\n0.177524 0.369151 0.927481 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{
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"structure_string": "Li8 Ni4 P8 O28\n1.0\n-0.008551 -7.030237 0.006531\n6.537298 3.532413 -10.071175\n6.501583 -3.510320 3.342482\nLi Ni P O\n8 4 8 28\ndirect\n0.385130 0.615134 0.844412 Li\n0.885008 0.114940 0.344534 Li\n0.115743 0.385563 0.154609 Li\n0.615651 0.885277 0.654503 Li\n0.884333 0.614627 0.845465 Li\n0.384556 0.114825 0.345295 Li\n0.115106 0.885127 0.655315 Li\n0.614923 0.384908 0.155242 Li\n0.500139 0.499794 0.499994 Ni\n0.500050 0.000132 0.999984 Ni\n0.999848 0.999850 0.000107 Ni\n0.999940 0.500009 0.500293 Ni\n0.145827 0.286177 0.494469 P\n0.645901 0.786088 0.994207 P\n0.965738 0.604515 0.174838 P\n0.465464 0.104546 0.674857 P\n0.034373 0.395532 0.825330 P\n0.534558 0.895387 0.325025 P\n0.854121 0.713859 0.505565 P\n0.353875 0.213803 0.005632 P\n0.031972 0.283054 0.717697 O\n0.532654 0.782856 0.217415 O\n0.967997 0.717019 0.282318 O\n0.467800 0.217016 0.782362 O\n0.085863 0.641019 0.971031 O\n0.586077 0.141059 0.471037 O\n0.109436 0.166890 0.445830 O\n0.609720 0.666794 0.945623 O\n0.914238 0.358958 0.029118 O\n0.413836 0.858941 0.528884 O\n0.890567 0.833165 0.554180 O\n0.389327 0.333048 0.054266 O\n0.280990 0.462550 0.761457 O\n0.780861 0.962495 0.261934 O\n0.105897 0.148433 0.072990 O\n0.606168 0.648809 0.572850 O\n0.033978 0.352652 0.425451 O\n0.533380 0.852118 0.925479 O\n0.082011 0.538494 0.239058 O\n0.581475 0.038413 0.739455 O\n0.917878 0.461633 0.761535 O\n0.418621 0.961587 0.260452 O\n0.966249 0.647562 0.574594 O\n0.466583 0.147965 0.074516 O\n0.719137 0.537355 0.238584 O\n0.219114 0.037492 0.738208 O\n0.894002 0.851395 0.926926 O\n0.393885 0.351137 0.427074 O\n",
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{
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"structure_string": "Li1 In4 Hg2 O8\n1.0\n-0.005443 4.860749 4.859744\n4.860749 -0.005443 4.859744\n4.855307 4.855307 0.000000\nLi In Hg O\n1 4 2 8\ndirect\n0.373609 0.373609 0.376391 Li\n0.507501 0.507501 0.977432 In\n0.507953 0.975984 0.508032 In\n0.975984 0.507953 0.508032 In\n0.507501 0.507501 0.507567 In\n0.124857 0.124857 0.125143 Hg\n0.875383 0.875383 0.874617 Hg\n0.268070 0.268070 0.268684 O\n0.692981 0.268564 0.269227 O\n0.733409 0.733409 0.299178 O\n0.733047 0.299661 0.733647 O\n0.268564 0.692981 0.269227 O\n0.268070 0.268070 0.695173 O\n0.299661 0.733047 0.733647 O\n0.733409 0.733409 0.734006 O\n",
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],
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"volume": 229.64094415646224,
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"formula_full": "Li1 In4 Hg2 O8",
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},
{
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"structure_string": "Al6 C3 N2\n1.0\n3.479443 0.000000 0.000000\n0.000000 4.164787 0.000000\n0.000000 1.885124 9.037058\nAl C N\n6 3 2\ndirect\n0.500000 0.276887 0.749973 Al\n0.500000 0.072133 0.392282 Al\n0.000000 0.512417 0.512599 Al\n0.500000 0.628403 0.143473 Al\n0.000000 0.757733 0.835234 Al\n0.000000 0.162235 0.063826 Al\n0.500000 0.105232 0.181406 C\n0.500000 0.703288 0.578688 C\n0.000000 0.261688 0.838149 C\n0.000000 0.665480 0.052597 N\n0.500000 0.827810 0.716584 N\n",
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"density": 2.864854064671811,
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"formula_full": "Al6 C3 N2",
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]
}