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{
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{
"id": "mp-20565",
"created_at": "2022-09-04T14:47:34.655171Z",
"structure_string": "Mn2 Co2 Ge2\n1.0\n2.045570 -3.543031 0.000000\n2.045570 3.543031 0.000000\n0.000000 0.000000 5.143882\nMn Co Ge\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666667 0.333333 0.250000 Co\n0.333333 0.666667 0.750000 Co\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n",
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{
"id": "mp-672334",
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"structure_string": "Sr16 Ga4 C4 N20\n1.0\n7.476010 0.000000 0.000000\n0.000000 7.503348 0.000000\n0.000000 1.918526 13.454287\nSr Ga C N\n16 4 4 20\ndirect\n0.752083 0.993503 0.987220 Sr\n0.844842 0.167098 0.668193 Sr\n0.020638 0.784751 0.819196 Sr\n0.321407 0.015075 0.646606 Sr\n0.178593 0.515075 0.646606 Sr\n0.747917 0.493503 0.987220 Sr\n0.155158 0.832902 0.331807 Sr\n0.247917 0.006497 0.012780 Sr\n0.821407 0.484925 0.353394 Sr\n0.655158 0.667098 0.668193 Sr\n0.479362 0.284751 0.819196 Sr\n0.520638 0.715249 0.180804 Sr\n0.979362 0.215249 0.180804 Sr\n0.344842 0.332902 0.331807 Sr\n0.678593 0.984925 0.353394 Sr\n0.252083 0.506497 0.012780 Sr\n0.513638 0.209188 0.145391 Ga\n0.013638 0.290812 0.854609 Ga\n0.486362 0.790812 0.854609 Ga\n0.986362 0.709188 0.145391 Ga\n0.552240 0.294829 0.545957 C\n0.447760 0.705171 0.454043 C\n0.947760 0.794829 0.545957 C\n0.052240 0.205171 0.454043 C\n0.655392 0.359079 0.218310 N\n0.503444 0.357912 0.621423 N\n0.105853 0.280155 0.523684 N\n0.894147 0.719845 0.476316 N\n0.496556 0.642088 0.378577 N\n0.996127 0.743429 0.003656 N\n0.503872 0.243429 0.003656 N\n0.003873 0.256571 0.996344 N\n0.605853 0.219845 0.476316 N\n0.642651 0.957615 0.774836 N\n0.344608 0.640921 0.781690 N\n0.844608 0.859079 0.218310 N\n0.996556 0.857912 0.621423 N\n0.142651 0.542385 0.225164 N\n0.155392 0.140921 0.781690 N\n0.357349 0.042385 0.225164 N\n0.496127 0.756571 0.996344 N\n0.394147 0.780155 0.523684 N\n0.003444 0.142088 0.378577 N\n0.857349 0.457615 0.774836 N\n",
"nsites": 44,
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],
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"formula_full": "Sr16 Ga4 C4 N20",
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"spacegroup": 14
},
{
"id": "mp-505143",
"created_at": "2022-09-04T14:47:34.843216Z",
"structure_string": "Pu2 Si4 Ir4\n1.0\n4.107011 0.000000 0.000000\n0.000000 4.107011 0.000000\n0.000000 0.000000 9.887441\nPu Si Ir\n2 4 4\ndirect\n0.500000 0.000000 0.746154 Pu\n0.000000 0.500000 0.253846 Pu\n0.500000 0.000000 0.132024 Si\n0.000000 0.500000 0.867976 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.371423 Ir\n0.000000 0.500000 0.628577 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 10,
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"elements": [
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"density": 13.63275163535005,
"density_atomic": 0.059960378117724554,
"volume": 166.7768001790495,
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"formula_full": "Pu2 Si4 Ir4",
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},
{
"id": "mp-10908",
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"structure_string": "Al1 Re1\n1.0\n3.062743 0.000000 0.000000\n0.000000 3.062743 0.000000\n0.000000 0.000000 3.062743\nAl Re\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Re\n",
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"density": 12.322002204711783,
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"spacegroup": 221
},
{
"id": "mp-1192964",
"created_at": "2022-09-04T14:47:34.908568Z",
"structure_string": "Y2 N6 O20\n1.0\n7.410404 0.000000 0.000000\n3.626164 7.090924 0.000000\n2.636447 2.617405 7.321829\nY N O\n2 6 20\ndirect\n0.467357 0.730466 0.571846 Y\n0.532643 0.269534 0.428154 Y\n0.097238 0.713079 0.810679 N\n0.902762 0.286921 0.189321 N\n0.406321 0.795425 0.214923 N\n0.593679 0.204575 0.785077 N\n0.835395 0.813101 0.339115 N\n0.164605 0.186899 0.660885 N\n0.697933 0.610570 0.778949 O\n0.302067 0.389430 0.221051 O\n0.263071 0.665619 0.869227 O\n0.736929 0.334381 0.130773 O\n0.114129 0.765374 0.635961 O\n0.885871 0.234626 0.364039 O\n0.937683 0.709517 0.913985 O\n0.062317 0.290483 0.086015 O\n0.440667 0.619988 0.350959 O\n0.559333 0.380012 0.649041 O\n0.385963 0.935284 0.264012 O\n0.614037 0.064716 0.735988 O\n0.397044 0.812633 0.063961 O\n0.602956 0.187367 0.936039 O\n0.683175 0.932119 0.426071 O\n0.316825 0.067881 0.573929 O\n0.812672 0.651861 0.372631 O\n0.187328 0.348139 0.627369 O\n0.978375 0.859852 0.239342 O\n0.021625 0.140148 0.760658 O\n",
"nsites": 28,
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"elements": [
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"N",
"O"
],
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"density": 2.5112404574073444,
"density_atomic": 0.07277693032298412,
"volume": 384.7373044690943,
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"formula_full": "Y2 N6 O20",
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"energy": -195.12622468,
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"updated_at": "2021-11-28T01:38:16.524000Z",
"spacegroup": 2
},
{
"id": "mp-29197",
"created_at": "2022-09-04T14:47:34.950103Z",
"structure_string": "La24 Br48 N8\n1.0\n11.305687 0.000000 0.000000\n0.000000 12.080867 0.000000\n0.000000 0.000000 17.375268\nLa Br N\n24 48 8\ndirect\n0.136909 0.019427 0.441942 La\n0.636909 0.480573 0.558058 La\n0.863091 0.519427 0.058058 La\n0.363091 0.980573 0.941942 La\n0.863091 0.980573 0.558058 La\n0.363091 0.519427 0.441942 La\n0.136909 0.480573 0.941942 La\n0.636909 0.019427 0.058058 La\n0.349718 0.960734 0.172297 La\n0.849718 0.539266 0.827703 La\n0.650282 0.460734 0.327703 La\n0.150282 0.039266 0.672297 La\n0.650282 0.039266 0.827703 La\n0.150282 0.460734 0.172297 La\n0.349718 0.539266 0.672297 La\n0.849718 0.960734 0.327703 La\n0.009532 0.222371 0.050151 La\n0.509532 0.277629 0.949849 La\n0.990468 0.722371 0.449849 La\n0.490468 0.777629 0.550151 La\n0.990468 0.777629 0.949849 La\n0.490468 0.722371 0.050151 La\n0.009532 0.277629 0.550151 La\n0.509532 0.222371 0.449849 La\n0.256347 0.784144 0.454242 Br\n0.756347 0.715856 0.545758 Br\n0.743653 0.284144 0.045758 Br\n0.243653 0.215856 0.954242 Br\n0.743653 0.215856 0.545758 Br\n0.243653 0.284144 0.454242 Br\n0.256347 0.715856 0.954242 Br\n0.756347 0.784144 0.045758 Br\n0.367711 0.064245 0.338666 Br\n0.867711 0.435755 0.661334 Br\n0.632289 0.564245 0.161334 Br\n0.132289 0.935755 0.838666 Br\n0.632289 0.935755 0.661334 Br\n0.132289 0.564245 0.338666 Br\n0.367711 0.435755 0.838666 Br\n0.867711 0.064245 0.161334 Br\n0.105166 0.917339 0.275352 Br\n0.605166 0.582661 0.724648 Br\n0.894834 0.417339 0.224648 Br\n0.394834 0.082661 0.775352 Br\n0.894834 0.082661 0.724648 Br\n0.394834 0.417339 0.275352 Br\n0.105166 0.582661 0.775352 Br\n0.605166 0.917339 0.224648 Br\n0.643409 0.970192 0.444892 Br\n0.143409 0.529808 0.555108 Br\n0.356591 0.470192 0.055108 Br\n0.856591 0.029808 0.944892 Br\n0.356591 0.029808 0.555108 Br\n0.856591 0.470192 0.444892 Br\n0.643409 0.529808 0.944892 Br\n0.143409 0.970192 0.055108 Br\n0.163019 0.216946 0.188845 Br\n0.663019 0.283054 0.811155 Br\n0.836981 0.716946 0.311155 Br\n0.336981 0.783054 0.688845 Br\n0.836981 0.783054 0.811155 Br\n0.336981 0.716946 0.188845 Br\n0.163019 0.283054 0.688845 Br\n0.663019 0.216946 0.311155 Br\n0.533726 0.683788 0.376861 Br\n0.033726 0.816212 0.623139 Br\n0.466274 0.183788 0.123139 Br\n0.966274 0.316212 0.876861 Br\n0.466274 0.316212 0.623139 Br\n0.966274 0.183788 0.376861 Br\n0.533726 0.816212 0.876861 Br\n0.033726 0.683788 0.123139 Br\n0.546869 0.091447 0.940470 N\n0.046869 0.408553 0.059530 N\n0.453131 0.591447 0.559530 N\n0.953131 0.908553 0.440470 N\n0.453131 0.908553 0.059530 N\n0.953131 0.591447 0.940470 N\n0.546869 0.408553 0.440470 N\n0.046869 0.091447 0.559530 N\n",
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"density": 5.094764405808803,
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"volume": 2373.157558822444,
"volume_molar": 17.864361081108424,
"formula_full": "La24 Br48 N8",
"formula_reduced": "La3Br6N",
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"energy": -452.40560149,
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"spacegroup": 61
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{
"id": "mp-1206956",
"created_at": "2022-09-04T14:47:35.232334Z",
"structure_string": "Pr2 Re4 Si2 C2\n1.0\n2.026480 -5.479164 0.000000\n2.026480 5.479164 0.000000\n0.000000 0.000000 7.370267\nPr Re Si C\n2 4 2 2\ndirect\n0.543896 0.456104 0.250000 Pr\n0.456104 0.543896 0.750000 Pr\n0.825073 0.174927 0.061533 Re\n0.174927 0.825073 0.938467 Re\n0.174927 0.825073 0.561533 Re\n0.825073 0.174927 0.438467 Re\n0.266428 0.733572 0.250000 Si\n0.733572 0.266428 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"volume": 163.67028493677708,
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"formula_full": "Pr2 Re4 Si2 C2",
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{
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"structure_string": "Y2 Ir1 Au1\n1.0\n-5.317919 6.043766 8.520943\n5.317919 -6.043766 8.520943\n5.317919 6.043766 -8.520943\nY Ir Au\n2 1 1\ndirect\n0.000000 0.230676 0.230676 Y\n0.000000 0.769324 0.769324 Y\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Au\n",
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"formula_full": "Y2 Ir1 Au1",
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{
"id": "mp-556369",
"created_at": "2022-09-04T14:47:34.674634Z",
"structure_string": "Cd2 Hg4 Se2 O12\n1.0\n7.022885 0.000000 0.000000\n3.190188 6.626938 0.000000\n2.813918 0.937690 7.100157\nCd Hg Se O\n2 4 2 12\ndirect\n0.333939 0.136700 0.212247 Cd\n0.666061 0.863300 0.787753 Cd\n0.844460 0.643503 0.209411 Hg\n0.155540 0.356497 0.790589 Hg\n0.657536 0.358530 0.791969 Hg\n0.342464 0.641470 0.208031 Hg\n0.797490 0.133978 0.313052 Se\n0.202510 0.866022 0.686948 Se\n0.636362 0.206108 0.170175 O\n0.449706 0.196883 0.861854 O\n0.941899 0.920564 0.830516 O\n0.778607 0.920703 0.455250 O\n0.278053 0.674262 0.570057 O\n0.152875 0.477055 0.243485 O\n0.221393 0.079297 0.544750 O\n0.550294 0.803117 0.138146 O\n0.363638 0.793892 0.829825 O\n0.847125 0.522945 0.756515 O\n0.721947 0.325738 0.429943 O\n0.058101 0.079436 0.169484 O\n",
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{
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"structure_string": "In2 Se2\n1.0\n9.040856 -2.047457 0.000000\n9.040856 2.047457 0.000000\n8.577174 0.000000 3.515856\nIn Se\n2 2\ndirect\n0.108722 0.108722 0.108722 In\n0.003436 0.003436 0.003436 In\n0.622974 0.622974 0.622974 Se\n0.822568 0.822568 0.822568 Se\n",
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"updated_at": "2021-11-28T01:38:15.069000Z",
"spacegroup": 160
},
{
"id": "mp-818600",
"created_at": "2022-09-04T14:47:34.846854Z",
"structure_string": "Rb3 V3 P6 O24\n1.0\n-7.489459 0.000000 0.000000\n-3.386088 8.097796 0.000000\n-3.520542 2.930946 -8.234470\nRb V P O\n3 3 6 24\ndirect\n0.138247 0.659486 0.030956 Rb\n0.861753 0.340514 0.969044 Rb\n0.000000 0.500000 0.500000 Rb\n0.701389 0.211937 0.437285 V\n0.298611 0.788063 0.562715 V\n0.500000 0.000000 0.000000 V\n0.545954 0.622635 0.270893 P\n0.454046 0.377365 0.729107 P\n0.398027 0.166886 0.275855 P\n0.601973 0.833114 0.724145 P\n0.060593 0.933816 0.279954 P\n0.939407 0.066184 0.720046 P\n0.637266 0.764492 0.117198 O\n0.362734 0.235508 0.882802 O\n0.509000 0.682303 0.418249 O\n0.491000 0.317697 0.581751 O\n0.366990 0.599179 0.256717 O\n0.633010 0.400821 0.743283 O\n0.722274 0.447275 0.295144 O\n0.277726 0.552725 0.704856 O\n0.539351 0.223740 0.320804 O\n0.460649 0.776260 0.679196 O\n0.222599 0.316865 0.233530 O\n0.777401 0.683135 0.766470 O\n0.335266 0.009713 0.425684 O\n0.664734 0.990287 0.574316 O\n0.536640 0.093840 0.133910 O\n0.463360 0.906160 0.866090 O\n0.952799 0.850845 0.241469 O\n0.047201 0.149155 0.758531 O\n0.121547 0.820155 0.444442 O\n0.878453 0.179845 0.555558 O\n0.254681 0.973239 0.141910 O\n0.745319 0.026761 0.858090 O\n0.931230 0.119679 0.291775 O\n0.068770 0.880321 0.708225 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"V",
"P",
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],
"chemical_system": "O-P-Rb-V",
"density": 3.2553952958455614,
"density_atomic": 0.07208577462157376,
"volume": 499.40505167611747,
"volume_molar": 8.354131992912926,
"formula_full": "Rb3 V3 P6 O24",
"formula_reduced": "RbV(PO4)2",
"formula_anonymous": "ABC2D8",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.86991601,
"band_gap": 1.1812,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.421000Z",
"spacegroup": 2
},
{
"id": "mp-1211859",
"created_at": "2022-09-04T14:47:34.936617Z",
"structure_string": "Na6 Mn10 Ge12 O40\n1.0\n-9.336942 0.000000 0.000000\n4.348323 9.388372 0.000000\n-1.088887 -4.404934 -9.732003\nNa Mn Ge O\n6 10 12 40\ndirect\n0.616739 0.370147 0.578723 Na\n0.383261 0.629853 0.421277 Na\n0.373281 0.611798 0.948709 Na\n0.626719 0.388202 0.051291 Na\n0.940738 0.062241 0.154150 Na\n0.059262 0.937759 0.845850 Na\n0.840469 0.176730 0.952199 Mn\n0.159531 0.823270 0.047801 Mn\n0.938260 0.052524 0.653602 Mn\n0.061740 0.947476 0.346398 Mn\n0.822937 0.152539 0.461459 Mn\n0.177063 0.847461 0.538541 Mn\n0.000000 0.500000 0.500000 Mn\n0.732031 0.271022 0.260987 Mn\n0.267969 0.728978 0.739013 Mn\n0.500000 0.000000 0.000000 Mn\n0.559730 0.052681 0.697256 Ge\n0.440270 0.947319 0.302744 Ge\n0.651914 0.767871 0.744413 Ge\n0.348086 0.232129 0.255587 Ge\n0.951574 0.437664 0.799465 Ge\n0.048426 0.562336 0.200535 Ge\n0.334544 0.232079 0.761160 Ge\n0.665456 0.767921 0.238840 Ge\n0.758809 0.656110 0.442858 Ge\n0.241191 0.343890 0.557142 Ge\n0.780517 0.659588 0.933364 Ge\n0.219483 0.340412 0.066636 Ge\n0.716142 0.047308 0.593001 O\n0.283858 0.952692 0.406999 O\n0.717323 0.079356 0.070971 O\n0.282677 0.920644 0.929029 O\n0.613469 0.116700 0.877345 O\n0.386531 0.883300 0.122655 O\n0.611720 0.680736 0.561852 O\n0.388280 0.319264 0.438148 O\n0.952712 0.277699 0.825264 O\n0.047288 0.722301 0.174736 O\n0.890479 0.387239 0.626861 O\n0.109521 0.612761 0.373139 O\n0.914507 0.290115 0.350813 O\n0.085493 0.709885 0.649187 O\n0.866894 0.392814 0.136912 O\n0.133106 0.607186 0.863088 O\n0.339164 0.380210 0.712907 O\n0.660836 0.619790 0.287093 O\n0.368314 0.333287 0.945660 O\n0.631686 0.666713 0.054340 O\n0.773969 0.488312 0.429912 O\n0.226031 0.511688 0.570088 O\n0.478568 0.774472 0.824922 O\n0.521432 0.225528 0.175078 O\n0.689099 0.627175 0.778744 O\n0.310901 0.372825 0.221256 O\n0.819690 0.945358 0.791776 O\n0.180310 0.054642 0.208224 O\n0.957024 0.824990 0.992323 O\n0.042976 0.175010 0.007677 O\n0.164757 0.058376 0.701262 O\n0.835243 0.941624 0.298738 O\n0.610663 0.126927 0.366437 O\n0.389337 0.873073 0.633563 O\n0.508951 0.205853 0.700573 O\n0.491049 0.794147 0.299427 O\n0.936375 0.829401 0.486612 O\n0.063625 0.170599 0.513388 O\n0.797440 0.484082 0.900664 O\n0.202560 0.515918 0.099336 O\n",
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"elements": [
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"Mn",
"Ge",
"O"
],
"chemical_system": "Ge-Mn-Na-O",
"density": 4.28028037251728,
"density_atomic": 0.0797098015734924,
"volume": 853.0945838235971,
"volume_molar": 7.555081860851943,
"formula_full": "Na6 Mn10 Ge12 O40",
"formula_reduced": "Na3Mn5(Ge3O10)2",
"formula_anonymous": "A3B5C6D20",
"energy": -497.77372018,
"energy_per_atom": -7.320201767352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.61372018,
"band_gap": 0.3931,
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"is_magnetic": true,
"total_magnetization": 44.0048315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.007000Z",
"spacegroup": 2
}
]
}