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{
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"results": [
{
"id": "mp-13063",
"created_at": "2022-09-04T14:47:40.255674Z",
"structure_string": "Tb2 O3\n1.0\n1.852341 -3.208348 0.000000\n1.852341 3.208348 0.000000\n0.000000 0.000000 5.905337\nTb O\n2 3\ndirect\n0.666667 0.333333 0.750214 Tb\n0.333333 0.666667 0.249786 Tb\n0.666667 0.333333 0.354690 O\n0.333333 0.666667 0.645310 O\n0.000000 0.000000 0.000000 O\n",
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{
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"updated_at": "2021-11-28T01:35:32.115000Z",
"spacegroup": 14
},
{
"id": "mp-1221274",
"created_at": "2022-09-04T14:40:20.872408Z",
"structure_string": "Na4 Ca7 Mn1 Si12 H4 O36\n1.0\n7.067633 0.000000 0.000000\n-1.740104 7.857072 0.000000\n-0.178039 -1.310601 14.090460\nNa Ca Mn Si H O\n4 7 1 12 4 36\ndirect\n0.251009 0.551988 0.170402 Na\n0.252727 0.551030 0.671093 Na\n0.747212 0.448970 0.328935 Na\n0.747206 0.448884 0.829085 Na\n0.595023 0.853030 0.071797 Ca\n0.593842 0.852795 0.571815 Ca\n0.406187 0.147307 0.428089 Ca\n0.405099 0.146250 0.928902 Ca\n0.084381 0.848356 0.570104 Ca\n0.915705 0.151472 0.429766 Ca\n0.916360 0.150610 0.930575 Ca\n0.084471 0.846204 0.071127 Mn\n0.955720 0.210700 0.173325 Si\n0.954036 0.213164 0.673666 Si\n0.045802 0.787378 0.324302 Si\n0.045610 0.786475 0.827736 Si\n0.402901 0.219452 0.167751 Si\n0.403602 0.219877 0.668363 Si\n0.596182 0.780076 0.331730 Si\n0.596287 0.780340 0.832043 Si\n0.740553 0.452364 0.072470 Si\n0.737267 0.450583 0.572407 Si\n0.262535 0.549755 0.427318 Si\n0.260234 0.551324 0.928344 Si\n0.647578 0.169708 0.266198 H\n0.647545 0.169617 0.766501 H\n0.352435 0.830652 0.232465 H\n0.352217 0.830442 0.733825 H\n0.799651 0.656742 0.063671 O\n0.789905 0.653494 0.562975 O\n0.209863 0.346858 0.436951 O\n0.210630 0.348303 0.937951 O\n0.284774 0.675975 0.027465 O\n0.292644 0.670552 0.527105 O\n0.707137 0.329438 0.472777 O\n0.707670 0.330601 0.973009 O\n0.193358 0.265059 0.194432 O\n0.192423 0.263497 0.694013 O\n0.806989 0.736310 0.305773 O\n0.807375 0.736712 0.806173 O\n0.534607 0.401670 0.133682 O\n0.533548 0.401522 0.634486 O\n0.466643 0.598488 0.365582 O\n0.465924 0.599746 0.867105 O\n0.909344 0.392904 0.139189 O\n0.909253 0.395717 0.639543 O\n0.091821 0.605513 0.359420 O\n0.089968 0.602646 0.859253 O\n0.845816 0.174812 0.271574 O\n0.846134 0.175497 0.772071 O\n0.150532 0.824428 0.224387 O\n0.153872 0.825808 0.729208 O\n0.383738 0.061281 0.086588 O\n0.388520 0.063740 0.586442 O\n0.611387 0.936314 0.413524 O\n0.611472 0.936774 0.913647 O\n0.902914 0.054478 0.089076 O\n0.896518 0.059534 0.588712 O\n0.104344 0.940154 0.409796 O\n0.102804 0.937088 0.914482 O\n0.501720 0.191278 0.269987 O\n0.501550 0.191213 0.770484 O\n0.497356 0.808694 0.229631 O\n0.498071 0.808355 0.729701 O\n",
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"formula_full": "Na4 Ca7 Mn1 Si12 H4 O36",
"formula_reduced": "Na4Ca7MnSi12(HO9)4",
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"energy": -480.64748366,
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"updated_at": "2021-11-28T01:34:51.632000Z",
"spacegroup": 1
},
{
"id": "mp-758806",
"created_at": "2022-09-04T14:40:24.319990Z",
"structure_string": "B80 P16 H64 Cl16\n1.0\n12.672293 0.000000 0.000000\n0.000000 13.614571 0.000000\n0.000000 0.000000 13.947524\nB P H Cl\n80 16 64 16\ndirect\n0.811757 0.006351 0.366530 B\n0.688243 0.006351 0.866530 B\n0.183196 0.013216 0.076486 B\n0.316804 0.013216 0.576486 B\n0.796559 0.020664 0.491344 B\n0.703441 0.020664 0.991344 B\n0.828882 0.072214 0.019001 B\n0.671118 0.072214 0.519001 B\n0.600871 0.097033 0.411639 B\n0.899129 0.097033 0.911639 B\n0.871966 0.110314 0.429171 B\n0.628034 0.110314 0.929171 B\n0.714765 0.146927 0.022397 B\n0.785235 0.146927 0.522397 B\n0.671644 0.193280 0.346819 B\n0.828356 0.193280 0.846819 B\n0.666274 0.194039 0.472784 B\n0.833726 0.194039 0.972784 B\n0.789464 0.220511 0.417622 B\n0.710536 0.220511 0.917622 B\n0.289464 0.279489 0.417622 B\n0.210536 0.279489 0.917622 B\n0.166274 0.305961 0.472784 B\n0.333726 0.305961 0.972784 B\n0.171644 0.306720 0.346819 B\n0.328356 0.306720 0.846819 B\n0.285235 0.353073 0.522397 B\n0.214765 0.353073 0.022397 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"density": 1.3747676800356254,
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"formula_full": "B80 P16 H64 Cl16",
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"updated_at": "2021-11-28T01:34:51.207000Z",
"spacegroup": 61
},
{
"id": "mp-1223579",
"created_at": "2022-09-04T14:46:22.601229Z",
"structure_string": "K2 As2 H4 O8\n1.0\n3.871679 -3.871679 -3.670194\n-3.924551 -3.924551 3.670194\n-3.924551 -3.924551 -3.670194\nK As H O\n2 2 4 8\ndirect\n0.000000 0.504714 0.495286 K\n0.500000 0.254714 0.245286 K\n0.500000 0.733004 0.766996 As\n0.000000 0.983004 0.016996 As\n0.438311 0.026592 0.844497 H\n0.561689 0.717192 0.411720 H\n0.061689 0.338280 0.032808 H\n0.938311 0.905503 0.723408 H\n0.574065 0.038275 0.701150 O\n0.252569 0.022131 0.050123 O\n0.425935 0.724785 0.535790 O\n0.747431 0.697308 0.230438 O\n0.752569 0.699877 0.727869 O\n0.925935 0.214210 0.025215 O\n0.247431 0.519562 0.052692 O\n0.074065 0.048850 0.711725 O\n",
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{
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"structure_string": "Ni8 P8 H96 O72\n1.0\n7.313428 0.000000 0.000000\n0.000000 11.315761 0.000000\n0.000000 0.000000 18.525265\nNi P H O\n8 8 96 72\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.199556 0.675394 Ni\n0.500000 0.300444 0.175394 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.699556 0.824606 Ni\n0.000000 0.800444 0.324606 Ni\n0.500000 0.113110 0.857662 P\n0.000000 0.206698 0.312959 P\n0.500000 0.293302 0.812959 P\n0.000000 0.386890 0.357662 P\n0.000000 0.613110 0.642338 P\n0.500000 0.706698 0.187041 P\n0.000000 0.793302 0.687041 P\n0.500000 0.886890 0.142338 P\n0.183399 0.994190 0.681894 H\n0.816601 0.994190 0.681894 H\n0.111781 0.051297 0.866835 H\n0.888219 0.051297 0.866835 H\n0.262582 0.077687 0.743954 H\n0.737418 0.077687 0.743954 H\n0.608153 0.085297 0.631674 H\n0.391847 0.085297 0.631674 H\n0.318379 0.094040 0.164046 H\n0.681621 0.094040 0.164046 H\n0.242758 0.127563 0.424444 H\n0.757242 0.127563 0.424444 H\n0.685309 0.124279 0.984949 H\n0.314691 0.124279 0.984949 H\n0.107945 0.126079 0.539618 H\n0.892055 0.126079 0.539618 H\n0.226562 0.150640 0.063346 H\n0.773438 0.150640 0.063346 H\n0.327152 0.207862 0.486571 H\n0.672848 0.207862 0.486571 H\n0.178363 0.198472 0.182061 H\n0.821637 0.198472 0.182061 H\n0.389878 0.208915 0.303934 H\n0.610122 0.208915 0.303934 H\n0.110122 0.291085 0.803934 H\n0.889878 0.291085 0.803934 H\n0.321637 0.301528 0.682061 H\n0.678363 0.301528 0.682061 H\n0.172848 0.292138 0.986571 H\n0.827152 0.292138 0.986571 H\n0.273438 0.349360 0.563346 H\n0.726562 0.349360 0.563346 H\n0.607945 0.373921 0.039618 H\n0.392055 0.373921 0.039618 H\n0.814691 0.375721 0.484949 H\n0.185309 0.375721 0.484949 H\n0.257242 0.372437 0.924444 H\n0.742758 0.372437 0.924444 H\n0.818379 0.405960 0.664046 H\n0.181621 0.405960 0.664046 H\n0.891847 0.414703 0.131674 H\n0.108153 0.414703 0.131674 H\n0.762582 0.422313 0.243954 H\n0.237418 0.422313 0.243954 H\n0.388219 0.448703 0.366835 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H\n0.226562 0.849360 0.936654 H\n0.773438 0.849360 0.936654 H\n0.107945 0.873921 0.460382 H\n0.892055 0.873921 0.460382 H\n0.314691 0.875721 0.015051 H\n0.685309 0.875721 0.015051 H\n0.242758 0.872437 0.575556 H\n0.757242 0.872437 0.575556 H\n0.318379 0.905960 0.835954 H\n0.681621 0.905960 0.835954 H\n0.391847 0.914703 0.368326 H\n0.608153 0.914703 0.368326 H\n0.262582 0.922313 0.256046 H\n0.737418 0.922313 0.256046 H\n0.111781 0.948703 0.133165 H\n0.888219 0.948703 0.133165 H\n0.183399 0.005810 0.318106 H\n0.816601 0.005810 0.318106 H\n0.000000 0.022863 0.891817 O\n0.325349 0.053337 0.827258 O\n0.674651 0.053337 0.827258 O\n0.213273 0.079552 0.693000 O\n0.786727 0.079552 0.693000 O\n0.500000 0.082438 0.598932 O\n0.500000 0.117690 0.940389 O\n0.707121 0.124389 0.475331 O\n0.292879 0.124389 0.475331 O\n0.194538 0.138232 0.011494 O\n0.805462 0.138232 0.011494 O\n0.000000 0.127411 0.571897 O\n0.176735 0.144423 0.340042 O\n0.823265 0.144423 0.340042 O\n0.292389 0.179318 0.152588 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"nsites": 184,
"nelements": 4,
"elements": [
"Ni",
"P",
"H",
"O"
],
"chemical_system": "H-Ni-O-P",
"density": 2.1294912996889988,
"density_atomic": 0.12001862239298407,
"volume": 1533.0954174554506,
"volume_molar": 5.0176719578411335,
"formula_full": "Ni8 P8 H96 O72",
"formula_reduced": "NiP(H4O3)3",
"formula_anonymous": "ABC9D12",
"energy": -1023.51320381,
"energy_per_atom": -5.562571759836957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -953.72120381,
"band_gap": 4.135400000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.8955219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.940000Z",
"spacegroup": 58
}
]
}