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{
"id": "mp-721128",
"created_at": "2022-09-04T14:41:01.133539Z",
"structure_string": "Ga12 P12 H24 C8 N4 O52\n1.0\n18.071603 0.000000 0.000000\n0.000000 8.950397 0.000000\n0.000000 5.802569 8.854783\nGa P H C N O\n12 12 24 8 4 52\ndirect\n0.789646 0.240709 0.173541 Ga\n0.710354 0.240709 0.673541 Ga\n0.210354 0.759291 0.826459 Ga\n0.289646 0.759291 0.326459 Ga\n0.606338 0.021009 0.340082 Ga\n0.893662 0.021009 0.840082 Ga\n0.393662 0.978991 0.659918 Ga\n0.106338 0.978991 0.159918 Ga\n0.830875 0.686067 0.307676 Ga\n0.669125 0.686067 0.807676 Ga\n0.169125 0.313933 0.692324 Ga\n0.330875 0.313933 0.192324 Ga\n0.927019 0.031077 0.126674 P\n0.572981 0.031077 0.626674 P\n0.072981 0.968923 0.873326 P\n0.427019 0.968923 0.373326 P\n0.710956 0.676980 0.521886 P\n0.789044 0.676980 0.021886 P\n0.289044 0.323020 0.478114 P\n0.210956 0.323020 0.978114 P\n0.653169 0.268980 0.996908 P\n0.846831 0.268980 0.496908 P\n0.346831 0.731020 0.003092 P\n0.153169 0.731020 0.503092 P\n0.721009 0.168992 0.394154 H\n0.778991 0.168992 0.894154 H\n0.278991 0.831008 0.605846 H\n0.221009 0.831008 0.105846 H\n0.966940 0.521089 0.105900 H\n0.533060 0.521089 0.605900 H\n0.033060 0.478911 0.894100 H\n0.466940 0.478911 0.394100 H\n0.065683 0.529546 0.113283 H\n0.434317 0.529546 0.613283 H\n0.934317 0.470454 0.886717 H\n0.565683 0.470454 0.386717 H\n0.010946 0.535586 0.250940 H\n0.489054 0.535586 0.750940 H\n0.989054 0.464414 0.749060 H\n0.510946 0.464414 0.249060 H\n0.010330 0.214537 0.227902 H\n0.489670 0.214537 0.727902 H\n0.989670 0.785463 0.772098 H\n0.510330 0.785463 0.272098 H\n0.916268 0.230317 0.347378 H\n0.583732 0.230317 0.847378 H\n0.083732 0.769683 0.652622 H\n0.416268 0.769683 0.152622 H\n0.044009 0.195692 0.419294 C\n0.455991 0.195692 0.919294 C\n0.955991 0.804308 0.580706 C\n0.544009 0.804308 0.080706 C\n0.015023 0.480331 0.181078 C\n0.484977 0.480331 0.681078 C\n0.984977 0.519669 0.818922 C\n0.515023 0.519669 0.318922 C\n0.019119 0.282244 0.281901 N\n0.480881 0.282244 0.781901 N\n0.980881 0.717756 0.718099 N\n0.519119 0.717756 0.218099 N\n0.713346 0.146192 0.313787 O\n0.786654 0.146192 0.813787 O\n0.286654 0.853808 0.686213 O\n0.213346 0.853808 0.186213 O\n0.873564 0.122057 0.178704 O\n0.626436 0.122057 0.678704 O\n0.126436 0.877943 0.821296 O\n0.373564 0.877943 0.321296 O\n0.736974 0.230431 0.020406 O\n0.763026 0.230431 0.520406 O\n0.263026 0.769569 0.979594 O\n0.236974 0.769569 0.479594 O\n0.804839 0.486075 0.062147 O\n0.695161 0.486075 0.562147 O\n0.195161 0.513925 0.937853 O\n0.304839 0.513925 0.437853 O\n0.862863 0.245336 0.360208 O\n0.637137 0.245336 0.860208 O\n0.137137 0.754664 0.639792 O\n0.362863 0.754664 0.139792 O\n0.911871 0.826738 0.214850 O\n0.588129 0.826738 0.714850 O\n0.088129 0.173262 0.785150 O\n0.411871 0.173262 0.285150 O\n0.779198 0.756445 0.415958 O\n0.720802 0.756445 0.915958 O\n0.220802 0.243555 0.584042 O\n0.279198 0.243555 0.084042 O\n0.867218 0.460308 0.447969 O\n0.632782 0.460308 0.947969 O\n0.132782 0.539692 0.552031 O\n0.367218 0.539692 0.052031 O\n0.772689 0.678522 0.165517 O\n0.727311 0.678522 0.665517 O\n0.227311 0.321478 0.834483 O\n0.272689 0.321478 0.334483 O\n0.605079 0.137424 0.129836 O\n0.894921 0.137424 0.629836 O\n0.394921 0.862576 0.870164 O\n0.105079 0.862576 0.370164 O\n0.583561 0.114408 0.455000 O\n0.916439 0.114408 0.955000 O\n0.416439 0.885592 0.545000 O\n0.083561 0.885592 0.045000 O\n0.005855 0.065817 0.157661 O\n0.494145 0.065817 0.657661 O\n0.994145 0.934183 0.842339 O\n0.505855 0.934183 0.342339 O\n0.641707 0.788344 0.439411 O\n0.858293 0.788344 0.939411 O\n0.358293 0.211656 0.560589 O\n0.141707 0.211656 0.060589 O\n",
"nsites": 112,
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"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.569957693414686,
"density_atomic": 0.07819898634968991,
"volume": 1432.2436290818252,
"volume_molar": 7.701047086557127,
"formula_full": "Ga12 P12 H24 C8 N4 O52",
"formula_reduced": "Ga3P3H6C2NO13",
"formula_anonymous": "AB2C3D3E6F13",
"energy": -734.60088563,
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"updated_at": "2021-11-28T01:35:09.684000Z",
"spacegroup": 14
},
{
"id": "mp-735184",
"created_at": "2022-09-04T14:41:01.629668Z",
"structure_string": "Al4 V4 P8 C8 N8 O36\n1.0\n8.456126 0.000000 0.000000\n0.000000 14.195638 0.000000\n-5.263323 0.000000 8.348327\nAl V P C N O\n4 4 8 8 8 36\ndirect\n0.710961 0.013938 0.926480 Al\n0.710961 0.486062 0.426480 Al\n0.289039 0.986062 0.073520 Al\n0.289039 0.513938 0.573520 Al\n0.939582 0.368888 0.100875 V\n0.939582 0.131112 0.600875 V\n0.060418 0.631112 0.899125 V\n0.060418 0.868888 0.399125 V\n0.002658 0.158552 0.951364 P\n0.002658 0.341448 0.451364 P\n0.997342 0.841448 0.048636 P\n0.997342 0.658552 0.548636 P\n0.277516 0.522340 0.240699 P\n0.277516 0.977660 0.740699 P\n0.722484 0.477660 0.759301 P\n0.722484 0.022340 0.259301 P\n0.519312 0.295934 0.982019 C\n0.519312 0.204066 0.482019 C\n0.480688 0.704066 0.017981 C\n0.480688 0.795934 0.517981 C\n0.345298 0.326266 0.937915 C\n0.345298 0.173734 0.437915 C\n0.654702 0.673734 0.062085 C\n0.654702 0.826266 0.562085 C\n0.672578 0.280009 0.019562 N\n0.672578 0.219991 0.519562 N\n0.327422 0.719991 0.980438 N\n0.327422 0.780009 0.480438 N\n0.199011 0.358304 0.897068 N\n0.199011 0.141696 0.397068 N\n0.800989 0.641696 0.102932 N\n0.800989 0.858304 0.602932 N\n0.026492 0.246350 0.047942 O\n0.026492 0.253650 0.547942 O\n0.973508 0.753650 0.952058 O\n0.973508 0.746350 0.452058 O\n0.160613 0.430802 0.159465 O\n0.160613 0.069198 0.659465 O\n0.839387 0.569198 0.840535 O\n0.839387 0.930802 0.340535 O\n0.813282 0.391060 0.866884 O\n0.813282 0.108940 0.366884 O\n0.186718 0.608940 0.133116 O\n0.186718 0.891060 0.633116 O\n0.819148 0.451632 0.116676 O\n0.819148 0.048368 0.616676 O\n0.180852 0.548368 0.883324 O\n0.180852 0.951632 0.383324 O\n0.018598 0.315995 0.303872 O\n0.018598 0.184005 0.803872 O\n0.981402 0.684005 0.696128 O\n0.981402 0.815995 0.196128 O\n0.810799 0.110812 0.888985 O\n0.810799 0.389188 0.388985 O\n0.189201 0.889188 0.111015 O\n0.189201 0.610812 0.611015 O\n0.163239 0.088322 0.055625 O\n0.163239 0.411678 0.555625 O\n0.836761 0.911678 0.944375 O\n0.836761 0.588322 0.444375 O\n0.288368 0.538393 0.398937 O\n0.288368 0.961607 0.898937 O\n0.711632 0.461607 0.601063 O\n0.711632 0.038393 0.101063 O\n0.474415 0.503207 0.272290 O\n0.474415 0.996793 0.772290 O\n0.525585 0.496793 0.727710 O\n0.525585 0.003207 0.227710 O\n",
"nsites": 68,
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"elements": [
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"V",
"P",
"C",
"N",
"O"
],
"chemical_system": "Al-C-N-O-P-V",
"density": 2.226348928727826,
"density_atomic": 0.06785519445104791,
"volume": 1002.1340377862531,
"volume_molar": 8.874988582258787,
"formula_full": "Al4 V4 P8 C8 N8 O36",
"formula_reduced": "AlVP2C2N2O9",
"formula_anonymous": "ABC2D2E2F9",
"energy": -546.33845109,
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"spacegroup": 14
},
{
"id": "mp-1197049",
"created_at": "2022-09-04T14:41:02.330226Z",
"structure_string": "Cd2 H16 C4 S4 N12 O12\n1.0\n4.453742 0.000000 0.000000\n0.000000 12.248889 0.000000\n-1.998720 0.000000 11.393255\nCd H C S N O\n2 16 4 4 12 12\ndirect\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.994457 0.279180 0.327168 H\n0.994457 0.220820 0.827168 H\n0.005543 0.720820 0.672832 H\n0.005543 0.779180 0.172832 H\n0.151713 0.311444 0.201728 H\n0.151713 0.188556 0.701728 H\n0.848287 0.688556 0.798272 H\n0.848287 0.811444 0.298272 H\n0.740239 0.414203 0.416361 H\n0.740239 0.085797 0.916361 H\n0.259761 0.585797 0.583639 H\n0.259761 0.914203 0.083639 H\n0.698586 0.544441 0.353996 H\n0.698586 0.955559 0.853996 H\n0.301414 0.455559 0.646004 H\n0.301414 0.044441 0.146004 H\n0.921670 0.435582 0.265638 C\n0.921670 0.064418 0.765638 C\n0.078330 0.564418 0.734362 C\n0.078330 0.935582 0.234362 C\n0.969702 0.529413 0.156525 S\n0.969702 0.970587 0.656525 S\n0.030298 0.470587 0.843475 S\n0.030298 0.029413 0.343475 S\n0.035200 0.334829 0.266040 N\n0.035200 0.165171 0.766040 N\n0.964800 0.665171 0.733960 N\n0.964800 0.834829 0.233960 N\n0.778616 0.466832 0.351485 N\n0.778616 0.033168 0.851485 N\n0.221384 0.533168 0.648515 N\n0.221384 0.966832 0.148515 N\n0.543678 0.249702 0.027041 N\n0.543678 0.250298 0.527041 N\n0.456322 0.750298 0.972959 N\n0.456322 0.749702 0.472959 N\n0.694179 0.284891 0.951826 O\n0.694179 0.215109 0.451826 O\n0.305821 0.715109 0.048174 O\n0.305821 0.784891 0.548174 O\n0.397999 0.318544 0.080331 O\n0.397999 0.181456 0.580331 O\n0.602001 0.681456 0.919669 O\n0.602001 0.818544 0.419669 O\n0.533650 0.149256 0.049530 O\n0.533650 0.350744 0.549530 O\n0.466350 0.850744 0.950470 O\n0.466350 0.649256 0.450470 O\n",
"nsites": 50,
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"elements": [
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"C",
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],
"chemical_system": "C-Cd-H-N-O-S",
"density": 2.0767402648315967,
"density_atomic": 0.08044525492899024,
"volume": 621.5406992511299,
"volume_molar": 7.486011157918262,
"formula_full": "Cd2 H16 C4 S4 N12 O12",
"formula_reduced": "CdH8C2S2(NO)6",
"formula_anonymous": "AB2C2D6E6F8",
"energy": -302.03551768,
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"updated_at": "2021-11-28T01:34:58.889000Z",
"spacegroup": 14
},
{
"id": "mp-1235006",
"created_at": "2022-09-04T14:41:03.150489Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n6.037627 0.002124 0.044774\n-0.028865 6.502920 -0.579353\n0.118118 -0.149478 10.604084\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.805946 0.702963 0.551390 Mg\n0.007783 0.993572 0.003495 Zn\n0.336733 0.817285 0.495233 Zn\n0.537297 0.272828 0.467765 Zn\n0.984825 0.148381 0.537922 Cu\n0.093468 0.386396 0.380580 Cu\n0.779770 0.335215 0.067335 H\n0.238643 0.653642 0.946694 H\n0.655301 0.241181 0.942791 H\n0.362499 0.752673 0.070087 H\n0.868367 0.645373 0.875511 H\n0.165641 0.338161 0.130164 H\n0.647677 0.769961 0.920657 H\n0.379675 0.208404 0.081032 H\n0.847203 0.101692 0.309914 H\n0.104491 0.905161 0.693211 H\n0.338740 0.037817 0.298248 H\n0.561213 0.971386 0.683443 H\n0.423486 0.568552 0.314634 H\n0.616201 0.423597 0.685194 H\n0.225626 0.295346 0.799078 S\n0.797615 0.699607 0.219655 S\n0.201493 0.298183 0.659740 O\n0.825013 0.707899 0.360049 O\n0.465090 0.318108 0.829567 O\n0.558382 0.671261 0.189650 O\n0.096847 0.465058 0.870548 O\n0.927772 0.527160 0.153429 O\n0.137622 0.091335 0.834395 O\n0.881915 0.900369 0.179835 O\n0.356882 0.049309 0.389695 O\n0.593226 0.927290 0.594620 O\n0.360799 0.537843 0.398300 O\n0.677727 0.448887 0.601948 O\n0.838123 0.216788 0.378099 O\n0.073898 0.848207 0.605498 O\n0.296492 0.786876 0.990296 O\n0.722915 0.204109 0.022111 O\n0.800525 0.784080 0.889305 O\n0.228506 0.198047 0.116380 O\n",
"nsites": 40,
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"elements": [
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"Zn",
"Cu",
"H",
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],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.850964498131299,
"density_atomic": 0.0962039904915207,
"volume": 415.78316861529305,
"volume_molar": 6.2597619176002715,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.35577117000005,
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"updated_at": "2021-11-28T01:35:11.811000Z",
"spacegroup": 1
},
{
"id": "mp-765311",
"created_at": "2022-09-04T14:41:08.539665Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n-0.724402 -2.002116 4.804921\n5.318551 0.009377 -0.052464\n0.482053 12.186392 4.674632\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.128276 0.506581 0.067300 Li\n0.628126 0.006580 0.567247 Li\n0.249162 0.250522 0.753147 V\n0.749420 0.750189 0.253110 V\n0.500670 0.492837 0.499685 Cr\n0.000783 0.992863 0.999433 Cr\n0.561917 0.230039 0.116110 P\n0.061763 0.730067 0.616068 P\n0.945342 0.267777 0.386405 P\n0.445444 0.767939 0.886438 P\n0.178933 0.871201 0.170689 H\n0.678844 0.370998 0.670622 H\n0.324420 0.668829 0.337182 H\n0.824220 0.168668 0.837210 H\n0.504802 0.679283 0.362310 O\n0.004627 0.179553 0.862371 O\n0.523160 0.986076 0.187249 O\n0.022503 0.485677 0.687001 O\n0.943155 0.032381 0.317592 O\n0.442939 0.532602 0.817529 O\n0.327917 0.219733 0.040982 O\n0.827833 0.719926 0.540882 O\n0.820250 0.255131 0.061908 O\n0.320109 0.755135 0.561960 O\n0.692878 0.232900 0.445788 O\n0.193074 0.732882 0.945799 O\n0.176059 0.279566 0.460800 O\n0.676237 0.779584 0.960797 O\n0.556203 0.474266 0.178075 O\n0.056176 0.974165 0.678131 O\n0.970786 0.512677 0.315235 O\n0.470721 0.012848 0.815312 O\n0.009854 0.802972 0.138557 O\n0.509560 0.302965 0.638519 O\n",
"nsites": 34,
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"elements": [
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"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.073417109639945,
"density_atomic": 0.0942514749644213,
"volume": 360.73706021931815,
"volume_molar": 6.389439276439208,
"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -257.25619228,
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"updated_at": "2021-11-28T01:35:10.297000Z",
"spacegroup": 1
},
{
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"formula_full": "Li6 Ni6 B6 P12 H36 O66",
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"updated_at": "2021-11-28T01:35:16.567000Z",
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},
{
"id": "mp-561270",
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{
"id": "mp-1227606",
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"structure_string": "Ba1 Sr1 Y1 Tl1 Cu2 O7\n1.0\n3.851185 0.000000 0.000000\n0.000000 3.870013 0.000000\n0.000000 0.035823 12.495064\nBa Sr Y Tl Cu O\n1 1 1 1 2 7\ndirect\n0.500000 0.484472 0.794287 Ba\n0.500000 0.483782 0.210222 Sr\n0.500000 0.497720 0.495688 Y\n0.000000 0.917170 0.007858 Tl\n0.000000 0.995333 0.625960 Cu\n0.000000 0.996058 0.359307 Cu\n0.500000 0.995521 0.610308 O\n0.000000 0.495602 0.610820 O\n0.500000 0.997634 0.379900 O\n0.000000 0.496157 0.378885 O\n0.000000 0.992852 0.837834 O\n0.000000 0.000713 0.177611 O\n0.500000 0.561987 0.011318 O\n",
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"formula_full": "Ba1 Sr1 Y1 Tl1 Cu2 O7",
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}
]
}