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{
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{
"id": "mp-1218551",
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"structure_string": "Sr3 Y2 Fe1 Cu3 Bi1 O12\n1.0\n-3.827897 3.827897 0.000000\n-3.827740 -3.827740 0.000000\n-1.913948 1.913948 10.013953\nSr Y Fe Cu Bi O\n3 2 1 3 1 12\ndirect\n0.178309 0.000000 0.643382 Sr\n0.819768 0.000000 0.360463 Sr\n0.320204 0.500000 0.359593 Sr\n0.503850 0.500000 0.992300 Y\n0.001280 0.000000 0.997440 Y\n0.403773 0.000000 0.192454 Fe\n0.586746 0.000000 0.826507 Cu\n0.086388 0.500000 0.827225 Cu\n0.918206 0.500000 0.163587 Cu\n0.688437 0.500000 0.623127 Bi\n0.319336 0.248287 0.857017 O\n0.823647 0.751713 0.857017 O\n0.823647 0.248287 0.857017 O\n0.319336 0.751713 0.857017 O\n0.178787 0.248096 0.147127 O\n0.674086 0.751904 0.147127 O\n0.674086 0.248096 0.147127 O\n0.178787 0.751904 0.147127 O\n0.199372 0.500000 0.601255 O\n0.699132 0.000000 0.601737 O\n0.308064 0.000000 0.383872 O\n0.794758 0.500000 0.410483 O\n",
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},
{
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"structure_string": "Ba2 Sr3 Ca1 Mg2 Si4 O16\n1.0\n2.772754 -4.802550 0.000000\n2.772754 4.802550 0.000000\n0.000000 0.000000 14.083625\nBa Sr Ca Mg Si O\n2 3 1 2 4 16\ndirect\n0.333333 0.666667 0.251177 Ba\n0.333333 0.666667 0.749309 Ba\n0.666667 0.333333 0.918783 Sr\n0.000000 0.000000 0.081517 Sr\n0.000000 0.000000 0.580312 Sr\n0.666667 0.333333 0.415869 Ca\n0.333333 0.666667 0.000584 Mg\n0.333333 0.666667 0.499174 Mg\n0.666667 0.333333 0.137698 Si\n0.666667 0.333333 0.633520 Si\n0.000000 0.000000 0.364570 Si\n0.000000 0.000000 0.865012 Si\n0.666667 0.333333 0.253624 O\n0.666667 0.333333 0.748378 O\n0.000000 0.000000 0.250081 O\n0.000000 0.000000 0.750176 O\n0.508671 0.491329 0.090131 O\n0.508427 0.491573 0.586764 O\n0.508671 0.017342 0.090131 O\n0.508427 0.016854 0.586764 O\n0.982658 0.491329 0.090131 O\n0.983146 0.491573 0.586764 O\n0.158459 0.841541 0.411363 O\n0.158472 0.841528 0.911811 O\n0.158459 0.316918 0.411363 O\n0.158472 0.316943 0.911811 O\n0.683082 0.841541 0.411363 O\n0.683057 0.841528 0.911811 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Ba-Ca-Mg-O-Si-Sr",
"density": 4.4029243449282935,
"density_atomic": 0.07465009201880358,
"volume": 375.0832616917216,
"volume_molar": 8.067157852240939,
"formula_full": "Ba2 Sr3 Ca1 Mg2 Si4 O16",
"formula_reduced": "Ba2Sr3CaMg2(SiO4)4",
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"energy": -209.43201292,
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"updated_at": "2021-11-28T01:35:41.856000Z",
"spacegroup": 156
},
{
"id": "mp-1210862",
"created_at": "2022-09-04T14:41:45.640764Z",
"structure_string": "Na4 Ca10 Ti2 Si8 O32 F4\n1.0\n5.726501 0.000000 0.000000\n0.000000 7.420623 0.000000\n0.000000 3.686528 18.770745\nNa Ca Ti Si O F\n4 10 2 8 32 4\ndirect\n0.838891 0.504160 0.250741 Na\n0.338891 0.495840 0.749259 Na\n0.836443 0.991951 0.256026 Na\n0.336443 0.008049 0.743974 Na\n0.186089 0.346698 0.561700 Ca\n0.686089 0.653302 0.438300 Ca\n0.003068 0.340763 0.059872 Ca\n0.503068 0.659237 0.940128 Ca\n0.996983 0.846935 0.056143 Ca\n0.496983 0.153065 0.943857 Ca\n0.336545 0.247567 0.249710 Ca\n0.836545 0.752433 0.750290 Ca\n0.183550 0.844500 0.558061 Ca\n0.683550 0.155500 0.441939 Ca\n0.371787 0.744759 0.259444 Ti\n0.871787 0.255241 0.740556 Ti\n0.187750 0.395782 0.389904 Si\n0.687750 0.604218 0.610096 Si\n0.192119 0.957718 0.391858 Si\n0.692119 0.042282 0.608142 Si\n0.491394 0.099234 0.111517 Si\n0.991394 0.900766 0.888483 Si\n0.486407 0.539716 0.108125 Si\n0.986407 0.460284 0.891875 Si\n0.200815 0.186867 0.369234 O\n0.700815 0.813133 0.630766 O\n0.407215 0.413475 0.441520 O\n0.907215 0.586525 0.558480 O\n0.417617 0.894223 0.441845 O\n0.917617 0.105777 0.558155 O\n0.465058 0.587184 0.188686 O\n0.965058 0.412816 0.811314 O\n0.077116 0.761677 0.184303 O\n0.577116 0.238323 0.815697 O\n0.199714 0.909038 0.311139 O\n0.699714 0.090962 0.688861 O\n0.732581 0.595391 0.068175 O\n0.232581 0.404609 0.931825 O\n0.207372 0.519946 0.309055 O\n0.707372 0.480054 0.690945 O\n0.628992 0.717549 0.309296 O\n0.128992 0.282451 0.690704 O\n0.469690 0.310599 0.129840 O\n0.969690 0.689401 0.870160 O\n0.267178 0.605471 0.055641 O\n0.767178 0.394529 0.944359 O\n0.240484 0.916957 0.926750 O\n0.740484 0.083043 0.073250 O\n0.475008 0.977957 0.192898 O\n0.975008 0.022043 0.807102 O\n0.951343 0.901781 0.434747 O\n0.451343 0.098219 0.565253 O\n0.274201 0.081578 0.058886 O\n0.774201 0.918422 0.941114 O\n0.439856 0.585843 0.571893 O\n0.939856 0.414157 0.428107 O\n0.499221 0.724454 0.811490 F\n0.999221 0.275546 0.188510 F\n0.172512 0.782362 0.686816 F\n0.672512 0.217638 0.313184 F\n",
"nsites": 60,
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"elements": [
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"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti",
"density": 2.916867975891409,
"density_atomic": 0.07522116087574762,
"volume": 797.6478865981562,
"volume_molar": 8.005913083351023,
"formula_full": "Na4 Ca10 Ti2 Si8 O32 F4",
"formula_reduced": "Na2Ca5TiSi4(O8F)2",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -444.36537341,
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"updated_at": "2021-11-28T01:35:23.736000Z",
"spacegroup": 4
},
{
"id": "mp-1199239",
"created_at": "2022-09-04T14:41:46.677268Z",
"structure_string": "Cu4 P8 H28 C8 N4 O24\n1.0\n7.505136 0.000000 0.000000\n0.000000 8.949067 0.000000\n0.000000 7.556166 11.257071\nCu P H C N O\n4 8 28 8 4 24\ndirect\n0.701809 0.022937 0.525410 Cu\n0.798191 0.022937 0.025410 Cu\n0.298191 0.977063 0.474590 Cu\n0.201809 0.977063 0.974590 Cu\n0.018232 0.998094 0.663368 P\n0.481768 0.998094 0.163368 P\n0.981768 0.001906 0.336632 P\n0.518232 0.001906 0.836632 P\n0.505736 0.374974 0.356972 P\n0.994264 0.374974 0.856972 P\n0.494264 0.625026 0.643028 P\n0.005736 0.625026 0.143028 P\n0.898896 0.288016 0.406208 H\n0.601104 0.288016 0.906208 H\n0.101104 0.711984 0.593792 H\n0.398896 0.711984 0.093792 H\n0.891559 0.963085 0.823985 H\n0.608441 0.963085 0.323985 H\n0.108441 0.036915 0.176015 H\n0.391559 0.036915 0.676015 H\n0.223228 0.492207 0.329222 H\n0.276772 0.492207 0.829222 H\n0.776772 0.507793 0.670778 H\n0.723228 0.507793 0.170778 H\n0.046645 0.326095 0.537905 H\n0.453355 0.326095 0.037905 H\n0.953355 0.673905 0.462095 H\n0.546645 0.673905 0.962095 H\n0.856211 0.253069 0.633255 H\n0.643789 0.253069 0.133255 H\n0.143789 0.746931 0.366745 H\n0.356211 0.746931 0.866745 H\n0.630369 0.398502 0.511366 H\n0.869631 0.398502 0.011366 H\n0.369631 0.601498 0.488634 H\n0.130369 0.601498 0.988634 H\n0.750248 0.537393 0.375316 H\n0.749752 0.537393 0.875316 H\n0.249752 0.462607 0.624684 H\n0.250248 0.462607 0.124684 H\n0.934294 0.231274 0.573722 C\n0.565706 0.231274 0.073722 C\n0.065706 0.768726 0.426278 C\n0.434294 0.768726 0.926278 C\n0.686507 0.405569 0.434066 C\n0.813493 0.405569 0.934066 C\n0.313493 0.594431 0.565934 C\n0.186507 0.594431 0.065934 C\n0.818115 0.257443 0.476706 N\n0.681885 0.257443 0.976706 N\n0.181885 0.742557 0.523294 N\n0.318115 0.742557 0.023294 N\n0.889267 0.887344 0.639310 O\n0.610733 0.887344 0.139310 O\n0.110733 0.112656 0.360690 O\n0.389267 0.112656 0.860690 O\n0.009301 0.939130 0.797488 O\n0.490699 0.939130 0.297488 O\n0.990699 0.060870 0.202512 O\n0.509301 0.060870 0.702512 O\n0.211740 0.985730 0.636287 O\n0.288260 0.985730 0.136287 O\n0.788260 0.014270 0.363713 O\n0.711740 0.014270 0.863713 O\n0.486234 0.163902 0.431394 O\n0.013766 0.163902 0.931394 O\n0.513766 0.836098 0.568606 O\n0.986234 0.836098 0.068606 O\n0.341050 0.460548 0.378601 O\n0.158950 0.460548 0.878601 O\n0.658950 0.539452 0.621399 O\n0.841050 0.539452 0.121399 O\n0.546740 0.459788 0.226698 O\n0.953260 0.459788 0.726698 O\n0.453260 0.540212 0.773302 O\n0.046740 0.540212 0.273302 O\n",
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"elements": [
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"C",
"N",
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],
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"density": 2.3418792632852456,
"density_atomic": 0.10051985674273631,
"volume": 756.0695216121252,
"volume_molar": 5.990996162492211,
"formula_full": "Cu4 P8 H28 C8 N4 O24",
"formula_reduced": "CuP2H7C2NO6",
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"energy": -469.54746335,
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"spacegroup": 14
},
{
"id": "mp-707720",
"created_at": "2022-09-04T14:41:46.924764Z",
"structure_string": "Mg2 H80 C20 Br4 N40 O20\n1.0\n7.201742 0.000000 0.000000\n0.000000 9.871485 0.000000\n0.000000 1.636671 24.000630\nMg H C Br N O\n2 80 20 4 40 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.738713 0.771170 0.993996 H\n0.238713 0.228830 0.506004 H\n0.261287 0.228830 0.006004 H\n0.761287 0.771170 0.493996 H\n0.620659 0.679658 0.944655 H\n0.120659 0.320342 0.555345 H\n0.379341 0.320342 0.055345 H\n0.879341 0.679658 0.444655 H\n0.696945 0.733606 0.849219 H\n0.196945 0.266394 0.650781 H\n0.303055 0.266394 0.150781 H\n0.803055 0.733606 0.349219 H\n0.782979 0.892504 0.830812 H\n0.282979 0.107496 0.669188 H\n0.217021 0.107496 0.169188 H\n0.717021 0.892504 0.330812 H\n0.669277 0.737798 0.128116 H\n0.169277 0.262202 0.371884 H\n0.330723 0.262202 0.871884 H\n0.830723 0.737798 0.628116 H\n0.572810 0.863885 0.165956 H\n0.072810 0.136115 0.334044 H\n0.427190 0.136115 0.834044 H\n0.927190 0.863885 0.665956 H\n0.578490 0.092244 0.127248 H\n0.078490 0.907756 0.372752 H\n0.421510 0.907756 0.872752 H\n0.921510 0.092244 0.627248 H\n0.708758 0.130004 0.066890 H\n0.208758 0.869996 0.433110 H\n0.291242 0.869996 0.933110 H\n0.791242 0.130004 0.566890 H\n0.338347 0.601998 0.000335 H\n0.838347 0.398002 0.499665 H\n0.661653 0.398002 0.999665 H\n0.161653 0.601998 0.500335 H\n0.343490 0.570490 0.072466 H\n0.843490 0.429510 0.427534 H\n0.656510 0.429510 0.927534 H\n0.156510 0.570490 0.572466 H\n0.077090 0.852365 0.103861 H\n0.577090 0.147635 0.396139 H\n0.922910 0.147635 0.896139 H\n0.422910 0.852365 0.603861 H\n0.145119 0.688059 0.129205 H\n0.645119 0.311941 0.370795 H\n0.854881 0.311941 0.870795 H\n0.354881 0.688059 0.629205 H\n0.305185 0.499348 0.315409 H\n0.805185 0.500652 0.184591 H\n0.694815 0.500652 0.684591 H\n0.194815 0.499348 0.815409 H\n0.071331 0.500492 0.329904 H\n0.571331 0.499508 0.170096 H\n0.928669 0.499508 0.670096 H\n0.428669 0.500492 0.829904 H\n0.436505 0.633138 0.441341 H\n0.936505 0.366862 0.058659 H\n0.563495 0.366862 0.558659 H\n0.063495 0.633138 0.941341 H\n0.515002 0.570059 0.379284 H\n0.015002 0.429941 0.120716 H\n0.484998 0.429941 0.620716 H\n0.984998 0.570059 0.879284 H\n0.989841 0.281277 0.760053 H\n0.489841 0.718723 0.739947 H\n0.010159 0.718723 0.239947 H\n0.510159 0.281277 0.260053 H\n0.107824 0.125334 0.761675 H\n0.607824 0.874666 0.738325 H\n0.892176 0.874666 0.238325 H\n0.392176 0.125334 0.261675 H\n0.543926 0.126424 0.747441 H\n0.043926 0.873576 0.752559 H\n0.456074 0.873576 0.252559 H\n0.956074 0.126424 0.247441 H\n0.660454 0.281221 0.757772 H\n0.160454 0.718779 0.742228 H\n0.339546 0.718779 0.242228 H\n0.839546 0.281221 0.257772 H\n0.779467 0.842436 0.914597 C\n0.279467 0.157564 0.585403 C\n0.220533 0.157564 0.085403 C\n0.720533 0.842436 0.414597 C\n0.705025 0.930809 0.092273 C\n0.205025 0.069191 0.407727 C\n0.294975 0.069191 0.907727 C\n0.794975 0.930809 0.592273 C\n0.200558 0.742185 0.045951 C\n0.700558 0.257815 0.454049 C\n0.799442 0.257815 0.954049 C\n0.299442 0.742185 0.545951 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N\n0.639739 0.237309 0.402190 N\n0.860261 0.237309 0.902190 N\n0.360261 0.762691 0.597810 N\n0.204023 0.493025 0.345028 N\n0.704023 0.506975 0.154972 N\n0.795977 0.506975 0.654972 N\n0.295977 0.493025 0.845028 N\n0.410217 0.581193 0.407301 N\n0.910217 0.418807 0.092699 N\n0.589783 0.418807 0.592699 N\n0.089783 0.581193 0.907301 N\n0.985597 0.178221 0.763501 N\n0.485597 0.821779 0.736499 N\n0.014403 0.821779 0.236499 N\n0.514403 0.178221 0.263501 N\n0.664396 0.179502 0.753149 N\n0.164396 0.820498 0.746851 N\n0.335604 0.820498 0.246851 N\n0.835604 0.179502 0.253149 N\n0.879126 0.941712 0.926754 O\n0.379126 0.058288 0.573246 O\n0.120874 0.058288 0.073246 O\n0.620874 0.941712 0.426754 O\n0.798004 0.893437 0.050954 O\n0.298004 0.106563 0.449046 O\n0.201996 0.106563 0.949046 O\n0.701996 0.893437 0.550954 O\n0.171638 0.827880 0.004725 O\n0.671638 0.172120 0.495275 O\n0.828362 0.172120 0.995275 O\n0.328362 0.827880 0.504725 O\n0.097571 0.578228 0.425198 O\n0.597571 0.421772 0.074802 O\n0.902429 0.421772 0.574802 O\n0.402429 0.578228 0.925198 O\n0.827729 0.980888 0.752615 O\n0.327729 0.019112 0.747385 O\n0.172271 0.019112 0.247385 O\n0.672271 0.980888 0.252615 O\n",
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{
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{
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{
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{
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],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.116251654209863,
"density_atomic": 0.0991255589567185,
"volume": 544.7636368293084,
"volume_molar": 6.075265373917806,
"formula_full": "Li6 V3 Cr3 P6 H6 O30",
"formula_reduced": "Li2VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -402.13096646,
"energy_per_atom": -7.4468697492592595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.42396646,
"band_gap": 1.9209,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.291000Z",
"spacegroup": 2
}
]
}