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{
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{
"id": "mp-1043975",
"created_at": "2022-09-04T14:46:37.982507Z",
"structure_string": "La2 Mg2 Fe2 W2 O12\n1.0\n-0.000034 5.457315 0.021409\n-0.000083 0.031013 8.107462\n5.578733 -0.000034 -0.000048\nLa Mg Fe W O\n2 2 2 2 12\ndirect\n0.995005 0.246186 0.049998 La\n0.495009 0.746181 0.450027 La\n0.522348 0.255146 0.552561 Mg\n0.022343 0.755148 0.947435 Mg\n0.498880 0.496562 0.004352 Fe\n0.998901 0.996567 0.495697 Fe\n0.502400 0.998813 0.990427 W\n0.002403 0.498815 0.509566 W\n0.648773 0.766495 0.041374 O\n0.148789 0.266501 0.458602 O\n0.187767 0.934160 0.185539 O\n0.687790 0.434144 0.314443 O\n0.160489 0.569805 0.209924 O\n0.660491 0.069791 0.290086 O\n0.900431 0.738398 0.575760 O\n0.400445 0.238401 0.924243 O\n0.284021 0.562529 0.720457 O\n0.784021 0.062517 0.779559 O\n0.299843 0.931931 0.724189 O\n0.799847 0.431907 0.775761 O\n",
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"W",
"O"
],
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"density_atomic": 0.08102834945837697,
"volume": 246.82719238004094,
"volume_molar": 7.43214047954103,
"formula_full": "La2 Mg2 Fe2 W2 O12",
"formula_reduced": "LaMgFeWO6",
"formula_anonymous": "ABCDE6",
"energy": -167.8162232,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.767000Z",
"spacegroup": 7
},
{
"id": "mp-1219350",
"created_at": "2022-09-04T14:46:37.863225Z",
"structure_string": "Si2 Ag9 N1 O11\n1.0\n5.825415 0.000000 0.000000\n-0.652325 6.912248 0.000000\n-1.353494 -2.920061 8.415137\nSi Ag N O\n2 9 1 11\ndirect\n0.276116 0.673304 0.820380 Si\n0.733047 0.324357 0.182367 Si\n0.257498 0.531907 0.142972 Ag\n0.763281 0.474513 0.865483 Ag\n0.018749 0.691805 0.487657 Ag\n0.014427 0.285950 0.514155 Ag\n0.501026 0.500149 0.501736 Ag\n0.271844 0.187682 0.859379 Ag\n0.730890 0.809435 0.149930 Ag\n0.180235 0.035484 0.142616 Ag\n0.829266 0.964893 0.861539 Ag\n0.525490 0.005196 0.502524 N\n0.889354 0.174480 0.255544 O\n0.117668 0.821718 0.746821 O\n0.487252 0.340184 0.255492 O\n0.523164 0.661575 0.749148 O\n0.343606 0.772995 0.016756 O\n0.662067 0.224321 0.986278 O\n0.121739 0.440877 0.771365 O\n0.889930 0.555029 0.229647 O\n0.727408 0.958743 0.480309 O\n0.342438 0.906912 0.401680 O\n0.508404 0.151590 0.623921 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Si",
"Ag",
"N",
"O"
],
"chemical_system": "Ag-N-O-Si",
"density": 5.963852792509792,
"density_atomic": 0.06787666001599238,
"volume": 338.84990797397785,
"volume_molar": 8.872181923184092,
"formula_full": "Si2 Ag9 N1 O11",
"formula_reduced": "Si2Ag9NO11",
"formula_anonymous": "AB2C9D11",
"energy": -125.3640452,
"energy_per_atom": -5.4506106608695655,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -117.8070452,
"band_gap": 0.1753,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022532,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.944000Z",
"spacegroup": 1
},
{
"id": "mp-753807",
"created_at": "2022-09-04T14:46:37.870284Z",
"structure_string": "Zn1 Ni9 O10\n1.0\n5.193474 0.000000 0.000000\n-1.729779 5.739845 0.000000\n-0.874046 -1.830449 6.400037\nZn Ni O\n1 9 10\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Ni\n0.400278 0.799466 0.799398 Ni\n0.400242 0.300199 0.799087 Ni\n0.200333 0.400684 0.401243 Ni\n0.799667 0.599316 0.598757 Ni\n0.799467 0.100172 0.599702 Ni\n0.200533 0.899828 0.400298 Ni\n0.599758 0.699801 0.200913 Ni\n0.599722 0.200534 0.200602 Ni\n0.696157 0.151532 0.899290 O\n0.099206 0.450322 0.700474 O\n0.696594 0.645977 0.898454 O\n0.100592 0.948933 0.696175 O\n0.500061 0.250024 0.498932 O\n0.499939 0.749976 0.501068 O\n0.303406 0.354023 0.101546 O\n0.900794 0.549678 0.299526 O\n0.899408 0.051067 0.303825 O\n0.303843 0.848468 0.100710 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 6.559556869451713,
"density_atomic": 0.10483091690744646,
"volume": 190.78341189801554,
"volume_molar": 5.744622805614543,
"formula_full": "Zn1 Ni9 O10",
"formula_reduced": "ZnNi9O10",
"formula_anonymous": "AB9C10",
"energy": -127.32551969,
"energy_per_atom": -6.3662759845,
"energy_above_hull": null,
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"energy_uncorrected": -97.58651969,
"band_gap": 2.0976,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.123000Z",
"spacegroup": 2
},
{
"id": "mp-1291152",
"created_at": "2022-09-04T14:46:37.887229Z",
"structure_string": "Al4 V8 O16\n1.0\n5.227402 0.005238 2.970197\n-3.364037 4.844973 5.873683\n-1.625813 -4.852523 3.045396\nAl V O\n4 8 16\ndirect\n0.251903 0.629545 0.997457 Al\n0.749906 0.127225 0.502640 Al\n0.748063 0.370460 0.002369 Al\n0.250143 0.872787 0.497453 Al\n0.500118 0.499731 0.499927 V\n0.999932 0.000062 0.999861 V\n0.248485 0.247228 0.756135 V\n0.751345 0.752835 0.243979 V\n0.500233 0.999902 0.000347 V\n0.999925 0.500082 0.499944 V\n0.247760 0.256425 0.258842 V\n0.752240 0.743621 0.741148 V\n0.501170 0.245607 0.004990 O\n0.003687 0.750183 0.492330 O\n0.498855 0.754345 0.994927 O\n0.996243 0.249946 0.507685 O\n0.004312 0.751422 0.991960 O\n0.505706 0.254154 0.503570 O\n0.745280 0.496130 0.252066 O\n0.252834 0.992749 0.754973 O\n0.746442 0.490586 0.749031 O\n0.250939 0.999336 0.249938 O\n0.254702 0.503866 0.747759 O\n0.747301 0.007262 0.245170 O\n0.995628 0.248593 0.008025 O\n0.494260 0.745781 0.496480 O\n0.253498 0.509455 0.250838 O\n0.749092 0.000678 0.750157 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"V",
"O"
],
"chemical_system": "Al-O-V",
"density": 4.298616863777224,
"density_atomic": 0.0939573376956502,
"volume": 298.00759245327436,
"volume_molar": 6.409441676079756,
"formula_full": "Al4 V8 O16",
"formula_reduced": "AlV2O4",
"formula_anonymous": "AB2C4",
"energy": -243.24529187,
"energy_per_atom": -8.6873318525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -218.65329187,
"band_gap": 0.4108,
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"is_magnetic": true,
"total_magnetization": 15.999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.614000Z",
"spacegroup": 62
},
{
"id": "mp-1177542",
"created_at": "2022-09-04T14:46:37.944507Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.764275 0.000000 0.000000\n0.000000 8.575632 0.000000\n0.000000 0.342030 12.065163\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.512171 0.314875 0.404143 Li\n0.086249 0.329902 0.059646 Li\n0.779484 0.429600 0.572329 Li\n0.279484 0.570400 0.427671 Li\n0.586249 0.670098 0.940354 Li\n0.012171 0.685125 0.595857 Li\n0.985383 0.814408 0.902856 Li\n0.415202 0.830395 0.558766 Li\n0.720963 0.930746 0.072489 Li\n0.220963 0.069254 0.927511 Li\n0.915202 0.169605 0.441234 Li\n0.485383 0.185592 0.097144 Li\n0.036635 0.997537 0.140351 Mn\n0.471204 0.997740 0.355683 Mn\n0.536635 0.002463 0.859649 Mn\n0.971204 0.002260 0.644317 Mn\n0.027970 0.494170 0.854954 V\n0.464853 0.495102 0.641952 V\n0.527970 0.505830 0.145046 V\n0.964853 0.504898 0.358048 V\n0.248124 0.293878 0.260057 P\n0.382094 0.364409 0.904079 P\n0.111209 0.364564 0.603830 P\n0.882094 0.635591 0.095921 P\n0.611209 0.635436 0.396170 P\n0.748124 0.706122 0.739943 P\n0.249352 0.793034 0.759861 P\n0.389732 0.866824 0.100171 P\n0.118876 0.865863 0.397284 P\n0.889732 0.133176 0.899829 P\n0.618876 0.134137 0.602716 P\n0.749352 0.206966 0.240139 P\n0.893423 0.300857 0.855232 O\n0.867953 0.298520 0.306375 O\n0.663788 0.304474 0.150770 O\n0.580210 0.306253 0.563434 O\n0.360420 0.351061 0.168439 O\n0.205330 0.376355 0.920186 O\n0.421066 0.389954 0.781250 O\n0.994092 0.378451 0.504598 O\n0.269197 0.425616 0.562970 O\n0.177162 0.439378 0.315826 O\n0.471398 0.480935 0.974709 O\n0.050041 0.485362 0.688288 O\n0.550041 0.514638 0.311712 O\n0.971398 0.519065 0.025291 O\n0.677162 0.560622 0.684174 O\n0.769197 0.574384 0.437030 O\n0.921066 0.610046 0.218750 O\n0.494092 0.621549 0.495402 O\n0.705330 0.623645 0.079814 O\n0.860420 0.648939 0.831561 O\n0.163788 0.695526 0.849230 O\n0.080210 0.693747 0.436566 O\n0.393423 0.699143 0.144768 O\n0.367953 0.701480 0.693625 O\n0.626362 0.795381 0.803095 O\n0.613959 0.802708 0.350805 O\n0.918011 0.807076 0.057329 O\n0.831702 0.801475 0.647157 O\n0.136267 0.851416 0.665638 O\n0.297639 0.873443 0.415585 O\n0.507750 0.877138 0.999139 O\n0.083210 0.885263 0.273476 O\n0.230256 0.920340 0.058797 O\n0.319961 0.937385 0.814308 O\n0.030258 0.981488 0.467404 O\n0.451041 0.987713 0.182403 O\n0.951041 0.012287 0.817597 O\n0.530258 0.018512 0.532596 O\n0.819961 0.062615 0.185692 O\n0.730256 0.079660 0.941203 O\n0.007750 0.122862 0.000861 O\n0.583210 0.114737 0.726524 O\n0.797639 0.126557 0.584415 O\n0.636267 0.148584 0.334362 O\n0.418011 0.192924 0.942671 O\n0.331702 0.198525 0.352843 O\n0.126362 0.204619 0.196905 O\n0.113959 0.197292 0.649195 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.0149955579430694,
"density_atomic": 0.08822154538737516,
"volume": 906.8079645252769,
"volume_molar": 6.82615650582538,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.41356353,
"energy_per_atom": -7.617669544125,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.970000Z",
"spacegroup": 4
},
{
"id": "mp-641018",
"created_at": "2022-09-04T14:46:38.190330Z",
"structure_string": "Cs1 K5 Zn4 Sn5 S17\n1.0\n-6.997794 6.997794 4.849403\n6.997794 -6.997794 4.849403\n6.997794 6.997794 -4.849403\nCs K Zn Sn S\n1 5 4 5 17\ndirect\n0.750000 0.250000 0.500000 Cs\n0.760619 0.760619 0.521238 K\n0.760619 0.239381 0.000000 K\n0.239381 0.239381 0.478762 K\n0.500000 0.500000 0.000000 K\n0.239381 0.760619 0.000000 K\n0.278004 0.139416 0.138588 Zn\n0.860584 0.721996 0.861412 Zn\n0.000829 0.139416 0.861412 Zn\n0.860584 0.999171 0.138588 Zn\n0.224087 0.448300 0.224213 Sn\n0.250000 0.750000 0.500000 Sn\n0.224087 0.999875 0.775787 Sn\n0.551700 0.775913 0.775787 Sn\n0.000125 0.775913 0.224213 Sn\n0.139308 0.145153 0.721335 S\n0.990364 0.271595 0.281231 S\n0.854847 0.576182 0.994155 S\n0.423818 0.145153 0.005845 S\n0.854847 0.860692 0.278665 S\n0.990364 0.709132 0.718769 S\n0.728405 0.009636 0.718769 S\n0.394055 0.751389 0.357334 S\n0.963279 0.605945 0.357334 S\n0.423818 0.417973 0.278665 S\n0.394055 0.036721 0.642666 S\n0.248611 0.605945 0.642666 S\n0.139308 0.417973 0.994155 S\n0.582027 0.860692 0.005845 S\n0.290868 0.009636 0.281231 S\n0.000000 0.000000 0.000000 S\n0.582027 0.576182 0.721335 S\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Cs",
"K",
"Zn",
"Sn",
"S"
],
"chemical_system": "Cs-K-S-Sn-Zn",
"density": 3.022004642989998,
"density_atomic": 0.03368832381575133,
"volume": 949.8840065482293,
"volume_molar": 17.876047478456872,
"formula_full": "Cs1 K5 Zn4 Sn5 S17",
"formula_reduced": "CsK5Zn4Sn5S17",
"formula_anonymous": "AB4C5D5E17",
"energy": -136.69366746,
"energy_per_atom": -4.271677108125,
"energy_above_hull": null,
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"energy_uncorrected": -128.14266746,
"band_gap": 1.6840000000000002,
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"updated_at": "2021-11-28T01:37:42.806000Z",
"spacegroup": 119
},
{
"id": "mp-646605",
"created_at": "2022-09-04T14:46:38.195098Z",
"structure_string": "Sr4 Ni8 Te12 Cl8 O32\n1.0\n9.008914 0.000000 0.000000\n0.000000 6.736471 0.000000\n0.000000 6.050499 18.477727\nSr Ni Te Cl O\n4 8 12 8 32\ndirect\n0.411650 0.016916 0.723433 Sr\n0.588350 0.983084 0.276567 Sr\n0.911650 0.983084 0.776567 Sr\n0.088350 0.016916 0.223433 Sr\n0.251655 0.577234 0.319848 Ni\n0.751654 0.422766 0.180152 Ni\n0.959348 0.315528 0.319886 Ni\n0.040652 0.684472 0.680114 Ni\n0.748345 0.422766 0.680152 Ni\n0.248345 0.577234 0.819848 Ni\n0.459348 0.684472 0.180114 Ni\n0.540652 0.315528 0.819886 Ni\n0.394159 0.595242 0.635096 Te\n0.074427 0.291774 0.607462 Te\n0.425573 0.291774 0.107462 Te\n0.776166 0.957357 0.112231 Te\n0.925573 0.708226 0.392538 Te\n0.276166 0.042643 0.387769 Te\n0.605841 0.404758 0.364904 Te\n0.574427 0.708226 0.892538 Te\n0.223834 0.042643 0.887769 Te\n0.894159 0.404758 0.864904 Te\n0.723834 0.957357 0.612231 Te\n0.105841 0.595242 0.135096 Te\n0.905490 0.239823 0.448156 Cl\n0.797997 0.558751 0.050763 Cl\n0.094510 0.760177 0.551844 Cl\n0.594510 0.239823 0.948156 Cl\n0.405490 0.760177 0.051844 Cl\n0.702003 0.558751 0.550763 Cl\n0.202003 0.441249 0.949237 Cl\n0.297997 0.441249 0.449237 Cl\n0.019720 0.124093 0.870515 O\n0.944411 0.991311 0.335446 O\n0.980280 0.875907 0.129485 O\n0.521113 0.381734 0.180287 O\n0.213720 0.889930 0.820692 O\n0.231260 0.672058 0.202005 O\n0.268740 0.672058 0.702005 O\n0.811018 0.721347 0.679853 O\n0.768740 0.327942 0.797995 O\n0.286280 0.889930 0.320692 O\n0.475664 0.586585 0.295621 O\n0.021113 0.618266 0.319713 O\n0.786280 0.110070 0.179308 O\n0.771323 0.683618 0.857641 O\n0.731260 0.327942 0.297995 O\n0.024336 0.586585 0.795621 O\n0.975664 0.413415 0.204379 O\n0.728677 0.683618 0.357641 O\n0.978887 0.381734 0.680287 O\n0.444411 0.008689 0.164554 O\n0.478887 0.618266 0.819713 O\n0.311018 0.278653 0.820147 O\n0.055589 0.008689 0.664554 O\n0.555589 0.991311 0.835446 O\n0.271323 0.316382 0.642359 O\n0.713720 0.110070 0.679308 O\n0.480280 0.124093 0.370515 O\n0.519720 0.875907 0.629485 O\n0.688982 0.721347 0.179853 O\n0.228677 0.316382 0.142359 O\n0.188982 0.278653 0.320147 O\n0.524336 0.413415 0.704379 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
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"Ni",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Ni-O-Sr-Te",
"density": 4.65982088314783,
"density_atomic": 0.05707245338174044,
"volume": 1121.381615959687,
"volume_molar": 10.55174677653984,
"formula_full": "Sr4 Ni8 Te12 Cl8 O32",
"formula_reduced": "SrNi2Te3(ClO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -374.23805606,
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"updated_at": "2021-11-28T01:37:42.426000Z",
"spacegroup": 14
},
{
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