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{
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{
"id": "mp-1229321",
"created_at": "2022-09-04T14:45:19.988261Z",
"structure_string": "Cs12 Mg12 P36 O108\n1.0\n-0.020107 0.000000 -12.205859\n0.000000 -12.258575 0.000000\n-18.389860 0.000000 2.182228\nCs Mg P O\n12 12 36 108\ndirect\n0.004073 0.133025 0.419176 Cs\n0.504073 0.866975 0.419176 Cs\n0.896585 0.735792 0.501326 Cs\n0.396585 0.264208 0.501326 Cs\n0.198261 0.110509 0.082570 Cs\n0.698261 0.889491 0.082570 Cs\n0.159394 0.621066 0.907883 Cs\n0.659394 0.378934 0.907883 Cs\n0.319717 0.700071 0.188385 Cs\n0.819717 0.299929 0.188385 Cs\n0.272729 0.233381 0.807431 Cs\n0.772729 0.766619 0.807431 Cs\n0.091139 0.963045 0.625315 Mg\n0.591139 0.036955 0.625315 Mg\n0.648599 0.562773 0.369378 Mg\n0.148599 0.437227 0.369378 Mg\n0.000529 0.923753 0.960813 Mg\n0.500529 0.076247 0.960813 Mg\n0.067790 0.462588 0.704794 Mg\n0.567790 0.537412 0.704794 Mg\n0.184467 0.934973 0.299476 Mg\n0.684467 0.065027 0.299476 Mg\n0.493943 0.579248 0.032061 Mg\n0.993943 0.420752 0.032061 Mg\n0.063805 0.416477 0.532120 P\n0.563805 0.583523 0.532120 P\n0.646028 0.605852 0.191848 P\n0.146028 0.394148 0.191848 P\n0.711105 0.795822 0.288636 P\n0.211105 0.204178 0.288636 P\n0.307339 0.578659 0.722930 P\n0.807339 0.421341 0.722930 P\n0.462480 0.810388 0.943529 P\n0.962480 0.189612 0.943529 P\n0.112435 0.722564 0.702179 P\n0.612435 0.277436 0.702179 P\n0.911998 0.924961 0.274918 P\n0.411998 0.075039 0.274918 P\n0.697074 0.300783 0.386088 P\n0.197074 0.699217 0.386088 P\n0.259523 0.942209 0.925715 P\n0.759523 0.057791 0.925715 P\n0.893273 0.440461 0.406634 P\n0.393273 0.559539 0.406634 P\n0.851989 0.077487 0.608277 P\n0.351989 0.922513 0.608277 P\n0.973455 0.689430 0.050668 P\n0.473455 0.310570 0.050668 P\n0.697167 0.102364 0.474510 P\n0.197167 0.897636 0.474510 P\n0.045102 0.223801 0.627611 P\n0.545102 0.776199 0.627611 P\n0.467257 0.613881 0.854980 P\n0.967257 0.386119 0.854980 P\n0.092708 0.913705 0.798667 P\n0.592708 0.086295 0.798667 P\n0.767594 0.563519 0.064200 P\n0.267594 0.436481 0.064200 P\n0.028060 0.882802 0.143298 P\n0.528060 0.117198 0.143298 P\n0.235154 0.484689 0.738750 O\n0.735154 0.515311 0.738750 O\n0.016386 0.298015 0.554591 O\n0.516386 0.701985 0.554591 O\n0.335544 0.837010 0.912616 O\n0.835544 0.162990 0.912616 O\n0.844605 0.027393 0.275885 O\n0.344605 0.972607 0.275885 O\n0.924381 0.982879 0.593952 O\n0.424381 0.017121 0.593952 O\n0.147784 0.396782 0.480246 O\n0.647784 0.603218 0.480246 O\n0.330533 0.039388 0.948112 O\n0.830533 0.960612 0.948112 O\n0.642399 0.537789 0.257699 O\n0.142399 0.462211 0.257699 O\n0.022525 0.753495 0.123904 O\n0.522525 0.246505 0.123904 O\n0.001371 0.948742 0.075479 O\n0.501371 0.051258 0.075479 O\n0.557121 0.570885 0.814677 O\n0.057121 0.429115 0.814677 O\n0.952321 0.467823 0.487646 O\n0.452321 0.532177 0.487646 O\n0.033984 0.583434 0.051300 O\n0.533984 0.416566 0.051300 O\n0.531399 0.911672 0.947500 O\n0.031399 0.088328 0.947500 O\n0.021373 0.919854 0.320030 O\n0.521373 0.080146 0.320030 O\n0.977106 0.401847 0.358916 O\n0.477106 0.598153 0.358916 O\n0.442709 0.552776 0.921837 O\n0.942709 0.447224 0.921837 O\n0.729796 0.038817 0.410609 O\n0.229796 0.961183 0.410609 O\n0.923588 0.180976 0.641611 O\n0.423588 0.819024 0.641611 O\n0.819470 0.534728 0.384095 O\n0.319470 0.465272 0.384095 O\n0.142149 0.797824 0.774993 O\n0.642149 0.202176 0.774993 O\n0.113744 0.129239 0.608070 O\n0.613744 0.870761 0.608070 O\n0.234661 0.680829 0.689201 O\n0.734661 0.319171 0.689201 O\n0.842846 0.820029 0.297569 O\n0.342846 0.179971 0.297569 O\n0.758463 0.060535 0.652010 O\n0.258463 0.939465 0.652010 O\n0.608178 0.057229 0.514965 O\n0.108178 0.942771 0.514965 O\n0.656699 0.224039 0.448976 O\n0.156699 0.775961 0.448976 O\n0.830808 0.461920 0.050845 O\n0.330808 0.538080 0.050845 O\n0.400618 0.561098 0.679303 O\n0.900618 0.438902 0.679303 O\n0.008853 0.889966 0.850213 O\n0.508853 0.110034 0.850213 O\n0.202990 0.966285 0.844291 O\n0.702990 0.033715 0.844291 O\n0.044834 0.628743 0.724236 O\n0.544834 0.371257 0.724236 O\n0.743715 0.556658 0.148394 O\n0.243715 0.443342 0.148394 O\n0.543733 0.623550 0.139769 O\n0.043733 0.376450 0.139769 O\n0.463174 0.742932 0.011307 O\n0.963174 0.257068 0.011307 O\n0.924361 0.896941 0.190044 O\n0.424361 0.103059 0.190044 O\n0.092084 0.486590 0.597338 O\n0.592084 0.513410 0.597338 O\n0.499951 0.739488 0.877217 O\n-0.000049 0.260512 0.877217 O\n0.972817 0.761173 0.985024 O\n0.472817 0.238827 0.985024 O\n0.648262 0.900109 0.274110 O\n0.148262 0.099891 0.274110 O\n0.846458 0.670917 0.065865 O\n0.346458 0.329083 0.065865 O\n0.664895 0.591971 0.015380 O\n0.164895 0.408029 0.015380 O\n0.687093 0.727282 0.351590 O\n0.187093 0.272718 0.351590 O\n0.064555 0.985799 0.734393 O\n0.564555 0.014201 0.734393 O\n0.806806 0.129526 0.528262 O\n0.306806 0.870474 0.528262 O\n0.712045 0.232307 0.320181 O\n0.212045 0.767693 0.320181 O\n0.089708 0.295233 0.689662 O\n0.589708 0.704767 0.689662 O\n0.354159 0.631584 0.802834 O\n0.854159 0.368416 0.802834 O\n0.135834 0.900981 0.189329 O\n0.635834 0.099019 0.189329 O\n0.068295 0.792935 0.639349 O\n0.568295 0.207065 0.639349 O\n0.175437 0.905286 0.973771 O\n0.675437 0.094714 0.973771 O\n0.697176 0.726383 0.213311 O\n0.197176 0.273617 0.213311 O\n0.622403 0.397307 0.380143 O\n0.122403 0.602693 0.380143 O\n0.819627 0.334376 0.423598 O\n0.319627 0.665624 0.423598 O\n",
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"elements": [
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"P",
"O"
],
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"density": 2.853606949697539,
"density_atomic": 0.061043248089470384,
"volume": 2752.147129421494,
"volume_molar": 9.865367503337009,
"formula_full": "Cs12 Mg12 P36 O108",
"formula_reduced": "CsMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1231.23654059,
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"updated_at": "2021-11-28T01:36:57.148000Z",
"spacegroup": 7
},
{
"id": "mp-550206",
"created_at": "2022-09-04T14:45:22.001482Z",
"structure_string": "Co2 O4\n1.0\n-1.365082 -2.443426 -0.347239\n2.727485 -0.058852 -9.852352\n4.280482 -2.442348 0.345549\nCo O\n2 4\ndirect\n0.997173 0.993274 0.003171 Co\n0.497174 0.993274 0.503169 Co\n0.999371 0.086709 0.638465 O\n0.499396 0.086653 0.138575 O\n0.994954 0.900017 0.367865 O\n0.494931 0.900073 0.867755 O\n",
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"elements": [
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"volume": 140.45023406288226,
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"formula_full": "Co2 O4",
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"formula_anonymous": "AB2",
"energy": -40.45277695,
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"updated_at": "2021-11-28T01:37:06.689000Z",
"spacegroup": 166
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{
"id": "mp-18156",
"created_at": "2022-09-04T14:46:20.657545Z",
"structure_string": "K4 Ba4 P4 Se16\n1.0\n7.120185 0.000000 0.000000\n0.000000 10.315864 0.000000\n0.000000 0.000000 12.714523\nK Ba P Se\n4 4 4 16\ndirect\n0.250000 0.333376 0.130418 K\n0.750000 0.666624 0.869582 K\n0.750000 0.833376 0.369582 K\n0.250000 0.166624 0.630418 K\n0.250000 0.619326 0.642091 Ba\n0.750000 0.380674 0.357909 Ba\n0.750000 0.119326 0.857909 Ba\n0.250000 0.880674 0.142091 Ba\n0.250000 0.604351 0.326460 P\n0.750000 0.395649 0.673540 P\n0.750000 0.104351 0.173540 P\n0.250000 0.895649 0.826460 P\n0.250000 0.075695 0.923780 Se\n0.750000 0.924305 0.076220 Se\n0.750000 0.575695 0.576220 Se\n0.250000 0.424305 0.423780 Se\n0.250000 0.786790 0.419493 Se\n0.750000 0.213210 0.580507 Se\n0.750000 0.286790 0.080507 Se\n0.250000 0.713210 0.919493 Se\n0.001359 0.105974 0.277029 Se\n0.501359 0.894026 0.722971 Se\n0.998641 0.605974 0.222971 Se\n0.498641 0.394026 0.777029 Se\n0.998641 0.894026 0.722971 Se\n0.498641 0.105974 0.277029 Se\n0.001359 0.394026 0.777029 Se\n0.501359 0.605974 0.222971 Se\n",
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"formula_full": "K4 Ba4 P4 Se16",
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"updated_at": "2021-11-28T01:37:28.324000Z",
"spacegroup": 62
},
{
"id": "mp-1517368",
"created_at": "2022-09-04T14:46:15.858813Z",
"structure_string": "Sr8 Pr4 Nb4 O24\n1.0\n8.551198 0.000000 0.000000\n0.000000 8.551198 0.000000\n0.000000 0.000000 8.551198\nSr Pr Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 -0.000000 0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Pr\n0.250000 0.750000 0.750000 Pr\n0.750000 0.250000 0.750000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.750000 0.750000 Nb\n0.750000 0.250000 0.250000 Nb\n0.250000 0.750000 0.250000 Nb\n0.250000 0.250000 0.750000 Nb\n0.213127 0.297069 0.519988 O\n0.213127 0.702931 0.480012 O\n0.786873 0.297069 0.480012 O\n0.786873 0.702931 0.519988 O\n0.297069 0.519988 0.213127 O\n0.702931 0.480012 0.213127 O\n0.297069 0.480012 0.786873 O\n0.702931 0.519988 0.786873 O\n0.519988 0.213127 0.297069 O\n0.480012 0.213127 0.702931 O\n0.480012 0.786873 0.297069 O\n0.519988 0.786873 0.702931 O\n0.286873 0.202931 0.980012 O\n0.286873 0.797069 0.019988 O\n0.713127 0.202931 0.019988 O\n0.713127 0.797069 0.980012 O\n0.202931 0.980012 0.286873 O\n0.797069 0.019988 0.286873 O\n0.202931 0.019988 0.713127 O\n0.797069 0.980012 0.713127 O\n0.980012 0.286873 0.202931 O\n0.019988 0.286873 0.797069 O\n0.019988 0.713127 0.202931 O\n0.980012 0.713127 0.797069 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Nb-O-Pr-Sr",
"density": 5.364916247659919,
"density_atomic": 0.06397040552996679,
"volume": 625.2891421997019,
"volume_molar": 9.413948075065651,
"formula_full": "Sr8 Pr4 Nb4 O24",
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"formula_anonymous": "ABC2D6",
"energy": -325.26816832,
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"updated_at": "2021-11-28T01:37:30.953000Z",
"spacegroup": 201
},
{
"id": "mp-23718",
"created_at": "2022-09-04T14:45:11.711762Z",
"structure_string": "Ca4 Mn2 P4 H8 O20\n1.0\n-1.930732 5.520266 -0.022310\n-5.450694 0.009992 7.837532\n5.434675 0.001985 5.442933\nCa Mn P H O\n4 2 4 8 20\ndirect\n0.602945 0.949317 0.284448 Ca\n0.602945 0.449317 0.784448 Ca\n0.397055 0.050683 0.715552 Ca\n0.397055 0.550683 0.215552 Ca\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.752961 0.207752 0.559402 P\n0.752961 0.707752 0.059402 P\n0.247039 0.792248 0.440598 P\n0.247039 0.292248 0.940598 P\n0.070879 0.876167 0.687063 H\n0.070879 0.376167 0.187063 H\n0.929121 0.123833 0.312937 H\n0.929121 0.623833 0.812937 H\n0.283956 0.288422 0.369148 H\n0.283956 0.788422 0.869148 H\n0.716044 0.711578 0.630852 H\n0.716044 0.211578 0.130852 H\n0.157691 0.883004 0.814768 O\n0.157691 0.383004 0.314768 O\n0.842309 0.116996 0.185232 O\n0.842309 0.616996 0.685232 O\n0.246095 0.837137 0.233700 O\n0.246095 0.337137 0.733700 O\n0.753905 0.162863 0.766300 O\n0.753905 0.662863 0.266300 O\n0.306864 0.620275 0.497158 O\n0.306864 0.120275 0.997158 O\n0.693136 0.379725 0.502842 O\n0.693136 0.879725 0.002842 O\n0.004629 0.856413 0.473423 O\n0.004629 0.356413 0.973423 O\n0.995371 0.143587 0.526577 O\n0.995371 0.643587 0.026577 O\n0.458449 0.850400 0.548012 O\n0.458449 0.350400 0.048012 O\n0.541551 0.149600 0.451988 O\n0.541551 0.649600 0.951988 O\n",
"nsites": 38,
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"elements": [
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"density": 3.006603343716607,
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"volume": 398.83305972530593,
"volume_molar": 6.32060217212442,
"formula_full": "Ca4 Mn2 P4 H8 O20",
"formula_reduced": "Ca2MnP2(H2O5)2",
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"energy": -269.25697234,
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"spacegroup": 2
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{
"id": "mp-850210",
"created_at": "2022-09-04T14:45:19.799924Z",
"structure_string": "Li6 V2 O6 F4\n1.0\n2.874397 4.536643 0.000000\n-2.874397 4.536643 0.000000\n0.000000 1.047520 8.000317\nLi V O F\n6 2 6 4\ndirect\n0.571568 0.245297 0.435946 Li\n0.784084 0.427473 0.067778 Li\n0.245297 0.571568 0.935946 Li\n0.427473 0.784084 0.567778 Li\n0.971719 0.623090 0.631146 Li\n0.623090 0.971719 0.131146 Li\n0.828144 0.168958 0.753871 V\n0.168958 0.828144 0.253871 V\n0.862257 0.120981 0.246716 O\n0.600679 0.227817 0.928321 O\n0.227817 0.600679 0.428321 O\n0.748257 0.413818 0.587309 O\n0.413818 0.748257 0.087309 O\n0.120981 0.862257 0.746716 O\n0.376548 0.008501 0.346669 F\n0.008501 0.376548 0.846669 F\n0.981450 0.642749 0.135523 F\n0.642749 0.981450 0.635523 F\n",
"nsites": 18,
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"elements": [
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"V",
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"F"
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"formula_full": "Li6 V2 O6 F4",
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{
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{
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