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{
"id": "mp-759828",
"created_at": "2022-09-04T14:43:35.863021Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n5.244304 0.000000 0.000000\n-1.769565 7.135617 0.000000\n-1.639813 -2.809907 9.588546\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.353902 0.129233 0.278669 Li\n0.646098 0.870767 0.721331 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.748290 0.743450 0.249869 V\n0.251710 0.256550 0.750131 V\n0.617579 0.287582 0.062423 P\n0.887902 0.204569 0.436603 P\n0.112098 0.795431 0.563397 P\n0.382421 0.712418 0.937577 P\n0.150362 0.794938 0.141517 H\n0.328925 0.679033 0.346953 H\n0.671075 0.320967 0.653047 H\n0.849638 0.205062 0.858483 H\n0.801495 0.159145 0.088751 O\n0.359530 0.222936 0.111505 O\n0.436455 0.720047 0.095446 O\n0.776936 0.503583 0.149875 O\n0.154026 0.259946 0.393593 O\n0.032364 0.880611 0.163141 O\n0.707425 0.336077 0.408596 O\n0.481425 0.620634 0.344600 O\n0.289062 0.005100 0.654169 O\n0.065450 0.784540 0.404334 O\n0.934550 0.215460 0.595666 O\n0.710938 0.994900 0.345831 O\n0.518575 0.379366 0.655400 O\n0.292575 0.663923 0.591404 O\n0.967636 0.119389 0.836859 O\n0.845974 0.740054 0.606407 O\n0.223064 0.496417 0.850125 O\n0.563545 0.279953 0.904554 O\n0.640470 0.777064 0.888495 O\n0.198505 0.840855 0.911249 O\n",
"nsites": 34,
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"elements": [
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"density": 3.117098990619641,
"density_atomic": 0.09475601122105884,
"volume": 358.81628576239336,
"volume_molar": 6.355418176004461,
"formula_full": "Li2 Mn2 V2 P4 H4 O20",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
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"updated_at": "2021-11-28T01:36:14.787000Z",
"spacegroup": 2
},
{
"id": "mp-728124",
"created_at": "2022-09-04T14:43:36.452756Z",
"structure_string": "Zn2 Cr2 H30 N10 Cl8 F2\n1.0\n4.014513 -8.764464 0.000000\n4.014513 8.764464 0.000000\n0.000000 0.000000 9.174350\nZn Cr H N Cl F\n2 2 30 10 8 2\ndirect\n0.111123 0.888877 0.477779 Zn\n0.888877 0.111123 0.977779 Zn\n0.399406 0.600594 0.579213 Cr\n0.600594 0.399406 0.079213 Cr\n0.720568 0.703696 0.636717 H\n0.296304 0.279432 0.636717 H\n0.279432 0.296304 0.136717 H\n0.703696 0.720568 0.136717 H\n0.617562 0.662874 0.794311 H\n0.337126 0.382438 0.794311 H\n0.382438 0.337126 0.294311 H\n0.662874 0.617562 0.294311 H\n0.720242 0.860570 0.707426 H\n0.139430 0.279758 0.707426 H\n0.279758 0.139430 0.207426 H\n0.860570 0.720242 0.207426 H\n0.217503 0.578225 0.814203 H\n0.421775 0.782497 0.814203 H\n0.782497 0.421775 0.314203 H\n0.578225 0.217503 0.314203 H\n0.260152 0.739848 0.706886 H\n0.739848 0.260152 0.206886 H\n0.142604 0.418869 0.371723 H\n0.581131 0.857396 0.371723 H\n0.857396 0.581131 0.871723 H\n0.418869 0.142604 0.871723 H\n0.130715 0.566645 0.446156 H\n0.433355 0.869285 0.446156 H\n0.869285 0.433355 0.946156 H\n0.566645 0.130715 0.946156 H\n0.038736 0.373322 0.530556 H\n0.626678 0.961264 0.530556 H\n0.961264 0.626678 0.030556 H\n0.373322 0.038736 0.030556 H\n0.641797 0.722184 0.693428 N\n0.277816 0.358203 0.693428 N\n0.358203 0.277816 0.193428 N\n0.722184 0.641797 0.193428 N\n0.314721 0.685279 0.747832 N\n0.685279 0.314721 0.247832 N\n0.149102 0.475079 0.468747 N\n0.524921 0.850898 0.468747 N\n0.850898 0.524921 0.968747 N\n0.475079 0.149102 0.968747 N\n0.179311 0.820689 0.255603 Cl\n0.820689 0.179311 0.755603 Cl\n0.984354 0.015646 0.435108 Cl\n0.015646 0.984354 0.935108 Cl\n0.913025 0.608766 0.588420 Cl\n0.391234 0.086975 0.588420 Cl\n0.086975 0.391234 0.088420 Cl\n0.608766 0.913025 0.088420 Cl\n0.475952 0.524048 0.429304 F\n0.524048 0.475952 0.929304 F\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Zn",
"Cr",
"H",
"N",
"Cl",
"F"
],
"chemical_system": "Cl-Cr-F-H-N-Zn",
"density": 1.8692283741943978,
"density_atomic": 0.08364312105053726,
"volume": 645.6000125506214,
"volume_molar": 7.199803981921497,
"formula_full": "Zn2 Cr2 H30 N10 Cl8 F2",
"formula_reduced": "ZnCrH15N5Cl4F",
"formula_anonymous": "ABCD4E5F15",
"energy": -274.51043149000003,
"energy_per_atom": -5.083526509074074,
"energy_above_hull": null,
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"energy_uncorrected": -261.06643149,
"band_gap": 3.8246,
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"updated_at": "2021-11-28T01:36:17.881000Z",
"spacegroup": 36
},
{
"id": "mp-1218685",
"created_at": "2022-09-04T14:43:23.000604Z",
"structure_string": "Sr4 Ca1 Y1 Cu6 Pb4 O16\n1.0\n-2.703120 2.703120 16.028025\n2.703120 -2.703120 16.028025\n2.703120 2.703120 -16.028025\nSr Ca Y Cu Pb O\n4 1 1 6 4 16\ndirect\n0.109001 0.109001 0.000000 Sr\n0.609764 0.609764 0.000000 Sr\n0.390236 0.390236 0.000000 Sr\n0.890999 0.890999 0.000000 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Y\n0.053223 0.553223 0.500000 Cu\n0.553223 0.053223 0.500000 Cu\n0.446777 0.946777 0.500000 Cu\n0.946777 0.446777 0.500000 Cu\n0.249907 0.249907 0.000000 Cu\n0.750093 0.750093 0.000000 Cu\n0.193712 0.693712 0.500000 Pb\n0.693712 0.193712 0.500000 Pb\n0.306288 0.806288 0.500000 Pb\n0.806288 0.306288 0.500000 Pb\n0.125816 0.625816 0.500000 O\n0.625816 0.125816 0.500000 O\n0.374184 0.874184 0.500000 O\n0.874184 0.374184 0.500000 O\n0.302562 0.792606 0.000000 O\n0.792606 0.302562 0.000000 O\n0.697438 0.697438 0.490045 O\n0.207394 0.207394 0.509955 O\n0.697438 0.207394 0.000000 O\n0.207394 0.697438 0.000000 O\n0.302562 0.302562 0.509955 O\n0.792606 0.792606 0.490045 O\n0.191909 0.191909 0.000000 O\n0.692103 0.692103 0.000000 O\n0.307897 0.307897 0.000000 O\n0.808091 0.808091 0.000000 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Y",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ca-Cu-O-Pb-Sr-Y",
"density": 6.896304532004917,
"density_atomic": 0.06830921966683227,
"volume": 468.4579937536263,
"volume_molar": 8.815999932911057,
"formula_full": "Sr4 Ca1 Y1 Cu6 Pb4 O16",
"formula_reduced": "Sr4CaYCu6(PbO4)4",
"formula_anonymous": "ABC4D4E6F16",
"energy": -197.45808768,
"energy_per_atom": -6.17056524,
"energy_above_hull": null,
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"energy_uncorrected": -186.46608768,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:17.527000Z",
"spacegroup": 139
},
{
"id": "mp-776449",
"created_at": "2022-09-04T14:43:41.766889Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n6.912302 0.000000 0.000000\n3.387329 6.606169 0.000000\n0.226927 0.336928 7.970900\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.744068 0.812285 0.825920 Li\n0.246222 0.811755 0.325457 Li\n0.753778 0.188245 0.674543 Li\n0.255932 0.187715 0.174080 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.281872 0.238715 0.837389 P\n0.781172 0.235587 0.340254 P\n0.218828 0.764413 0.659746 P\n0.718128 0.761285 0.162611 P\n0.407791 0.612491 0.767174 O\n0.278069 0.918477 0.558841 O\n0.221233 0.087190 0.939512 O\n0.328958 0.345610 0.982145 O\n0.092244 0.388526 0.728110 O\n0.837913 0.338430 0.482563 O\n0.010433 0.888109 0.767809 O\n0.508289 0.883621 0.267758 O\n0.491711 0.116379 0.732242 O\n0.989567 0.111891 0.232191 O\n0.162087 0.661570 0.517437 O\n0.907756 0.611474 0.271890 O\n0.671042 0.654390 0.017855 O\n0.778767 0.912810 0.060488 O\n0.721931 0.081523 0.441159 O\n0.592209 0.387509 0.232826 O\n0.765797 0.262139 0.899673 F\n0.729728 0.737034 0.609417 F\n0.270272 0.262966 0.390583 F\n0.234203 0.737861 0.100327 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1725274054901806,
"density_atomic": 0.08791646829595917,
"volume": 363.98186392424486,
"volume_molar": 6.849843808246776,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -239.99276725,
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"updated_at": "2021-11-28T01:36:21.051000Z",
"spacegroup": 2
},
{
"id": "mp-1179389",
"created_at": "2022-09-04T14:43:34.493732Z",
"structure_string": "Te2 C8 S8 N16 Cl4 O4\n1.0\n13.829774 0.000000 0.000000\n0.000000 7.475895 0.000000\n0.000000 3.387549 9.694977\nTe C S N Cl O\n2 8 8 16 4 4\ndirect\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.297378 0.957406 0.574529 C\n0.797378 0.042594 0.925471 C\n0.702622 0.042594 0.425471 C\n0.202622 0.957406 0.074529 C\n0.442325 0.846676 0.835700 C\n0.942325 0.153324 0.664300 C\n0.557675 0.153324 0.164300 C\n0.057675 0.846676 0.335700 C\n0.296959 0.222016 0.542921 S\n0.796959 0.777984 0.957079 S\n0.703041 0.777984 0.457079 S\n0.203041 0.222016 0.042921 S\n0.448583 0.186458 0.671267 S\n0.948583 0.813542 0.828733 S\n0.551417 0.813542 0.328733 S\n0.051417 0.186458 0.171267 S\n0.361988 0.899570 0.503120 N\n0.861988 0.100430 0.996880 N\n0.638012 0.100430 0.496880 N\n0.138012 0.899570 0.003120 N\n0.227761 0.876101 0.660076 N\n0.727761 0.123899 0.839924 N\n0.772239 0.123899 0.339924 N\n0.272239 0.876101 0.160076 N\n0.444660 0.028512 0.819373 N\n0.944660 0.971488 0.680627 N\n0.555340 0.971488 0.180627 N\n0.055340 0.028512 0.319373 N\n0.445655 0.683269 0.850069 N\n0.945655 0.316731 0.649931 N\n0.554345 0.316731 0.149931 N\n0.054345 0.683269 0.350069 N\n0.223976 0.636609 0.704104 Cl\n0.723976 0.363391 0.795896 Cl\n0.776024 0.363391 0.295896 Cl\n0.276024 0.636609 0.204104 Cl\n0.276250 0.268015 0.131124 O\n0.776250 0.731985 0.368876 O\n0.723750 0.731985 0.868876 O\n0.223750 0.268015 0.631124 O\n",
"nsites": 42,
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"elements": [
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"S",
"N",
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],
"chemical_system": "C-Cl-N-O-S-Te",
"density": 1.7191161870172318,
"density_atomic": 0.04190098487926808,
"volume": 1002.3630738279116,
"volume_molar": 14.372313150518943,
"formula_full": "Te2 C8 S8 N16 Cl4 O4",
"formula_reduced": "TeC4S4N8(ClO)2",
"formula_anonymous": "AB2C2D4E4F8",
"energy": -263.21406012,
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"updated_at": "2021-11-28T01:36:15.996000Z",
"spacegroup": 14
},
{
"id": "mp-1178080",
"created_at": "2022-09-04T14:43:39.984157Z",
"structure_string": "Li12 Mn3 Ni1 P4 C4 O28\n1.0\n6.581806 0.000000 0.000000\n0.000000 8.515234 0.000000\n0.000000 0.781857 9.960436\nLi Mn Ni P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.907765 0.619438 Li\n0.000000 0.903972 0.118860 Li\n0.224165 0.726933 0.876896 Li\n0.775835 0.726933 0.876896 Li\n0.224171 0.725637 0.376250 Li\n0.775829 0.725637 0.376250 Li\n0.724742 0.272901 0.621881 Li\n0.275258 0.272901 0.621881 Li\n0.725138 0.273752 0.124619 Li\n0.274862 0.273752 0.124619 Li\n0.500000 0.093393 0.880376 Li\n0.500000 0.093015 0.379884 Li\n0.500000 0.659704 0.611228 Mn\n0.500000 0.659508 0.111572 Mn\n0.000000 0.339819 0.888868 Mn\n0.000000 0.333164 0.396574 Ni\n0.000000 0.590107 0.636275 P\n0.000000 0.586377 0.141863 P\n0.500000 0.409093 0.860552 P\n0.500000 0.409678 0.359914 P\n0.500000 0.967359 0.648700 C\n0.500000 0.967163 0.148719 C\n0.000000 0.032695 0.851621 C\n0.000000 0.039386 0.351577 C\n0.500000 0.930024 0.525780 O\n0.000000 0.886207 0.821967 O\n0.500000 0.929476 0.025814 O\n0.500000 0.855790 0.746155 O\n0.000000 0.893354 0.321576 O\n0.500000 0.855805 0.246282 O\n0.184015 0.691026 0.583687 O\n0.815985 0.691026 0.583687 O\n0.183213 0.689084 0.088869 O\n0.816787 0.689084 0.088869 O\n0.500000 0.579696 0.905309 O\n0.000000 0.574795 0.793324 O\n0.500000 0.580117 0.404861 O\n0.000000 0.566500 0.299304 O\n0.500000 0.422617 0.703350 O\n0.000000 0.420676 0.588630 O\n0.500000 0.422570 0.202859 O\n0.000000 0.419677 0.091172 O\n0.316085 0.309494 0.914789 O\n0.683915 0.309494 0.914789 O\n0.686446 0.310969 0.413690 O\n0.313554 0.310969 0.413690 O\n0.000000 0.143945 0.754071 O\n0.500000 0.113390 0.678011 O\n0.000000 0.153733 0.256890 O\n0.000000 0.069486 0.974475 O\n0.500000 0.113188 0.177944 O\n0.000000 0.077163 0.474842 O\n",
"nsites": 52,
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"elements": [
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"C",
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],
"chemical_system": "C-Li-Mn-Ni-O-P",
"density": 2.7566262858291206,
"density_atomic": 0.0931501010083018,
"volume": 558.2387934862852,
"volume_molar": 6.464985753974962,
"formula_full": "Li12 Mn3 Ni1 P4 C4 O28",
"formula_reduced": "Li12Mn3NiP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -377.42637085,
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"updated_at": "2021-11-28T01:36:16.968000Z",
"spacegroup": 6
},
{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.88017597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7129126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.700000Z",
"spacegroup": 63
},
{
"id": "mp-1195661",
"created_at": "2022-09-04T14:42:57.736256Z",
"structure_string": "Rb2 Na4 Fe6 P8 Cl2 O28\n1.0\n2.629922 10.560756 0.000000\n-2.629922 10.560756 0.000000\n0.000000 6.702108 12.178600\nRb Na Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.247945 0.309945 0.150993 Na\n0.690055 0.752055 0.349007 Na\n0.752055 0.690055 0.849007 Na\n0.309945 0.247945 0.650993 Na\n0.664213 0.643525 0.157733 Fe\n0.356475 0.335787 0.342267 Fe\n0.335787 0.356475 0.842267 Fe\n0.643525 0.664213 0.657733 Fe\n0.939528 0.060472 0.250000 Fe\n0.060472 0.939528 0.750000 Fe\n0.178969 0.137214 0.007296 P\n0.862786 0.821031 0.492704 P\n0.821031 0.862786 0.992704 P\n0.137214 0.178969 0.507296 P\n0.871559 0.892363 0.172393 P\n0.107637 0.128441 0.327607 P\n0.128441 0.107637 0.827607 P\n0.892363 0.871559 0.672393 P\n0.461023 0.538977 0.250000 Cl\n0.538977 0.461023 0.750000 Cl\n0.954908 0.966345 0.147914 O\n0.033655 0.045092 0.352086 O\n0.045092 0.033655 0.852086 O\n0.966345 0.954908 0.647914 O\n0.067674 0.147056 0.950249 O\n0.852944 0.932326 0.549751 O\n0.932326 0.852944 0.049751 O\n0.147056 0.067674 0.450249 O\n0.882073 0.425941 0.289893 O\n0.574059 0.117927 0.210107 O\n0.117927 0.574059 0.710107 O\n0.425941 0.882073 0.789893 O\n0.987616 0.251596 0.114700 O\n0.748404 0.012384 0.385300 O\n0.012384 0.748404 0.885300 O\n0.251596 0.987616 0.614700 O\n0.465005 0.845435 0.026145 O\n0.154565 0.534995 0.473855 O\n0.534995 0.154565 0.973855 O\n0.845435 0.465005 0.526145 O\n0.040121 0.628629 0.245879 O\n0.371371 0.959879 0.254121 O\n0.959879 0.371371 0.754121 O\n0.628629 0.040121 0.745879 O\n0.846485 0.688266 0.073769 O\n0.311734 0.153515 0.426231 O\n0.153515 0.311734 0.926231 O\n0.688266 0.846485 0.573769 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Rb",
"Na",
"Fe",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-Na-O-P-Rb",
"density": 3.3496792276981124,
"density_atomic": 0.07391026602673961,
"volume": 676.4960091188246,
"volume_molar": 8.147908380983612,
"formula_full": "Rb2 Na4 Fe6 P8 Cl2 O28",
"formula_reduced": "RbNa2Fe3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -365.58140406,
"energy_per_atom": -7.3116280812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.58140406,
"band_gap": 3.8946,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.616000Z",
"spacegroup": 15
}
]
}