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{
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{
"id": "mp-1212712",
"created_at": "2022-09-04T14:48:06.073699Z",
"structure_string": "Fe1 S2 N1 O8\n1.0\n2.465900 -4.271064 0.000000\n2.465900 4.271064 0.000000\n0.000000 0.000000 8.584916\nFe S N O\n1 2 1 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.207548 S\n0.666667 0.333333 0.792452 S\n0.000000 0.000000 0.500000 N\n0.087418 0.354900 0.146847 O\n0.645100 0.732518 0.146847 O\n0.354900 0.087418 0.853153 O\n0.267482 0.912582 0.146847 O\n0.732518 0.645100 0.853153 O\n0.912582 0.267482 0.853153 O\n0.333333 0.666667 0.376824 O\n0.666667 0.333333 0.623176 O\n",
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"formula_full": "Fe1 S2 N1 O8",
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"spacegroup": 150
},
{
"id": "mp-1223876",
"created_at": "2022-09-04T14:48:06.076448Z",
"structure_string": "K2 Th1 F6\n1.0\n-2.105363 3.096375 6.332087\n2.105363 -3.096375 6.332087\n2.105363 3.096375 -6.332087\nK Th F\n2 1 6\ndirect\n0.669847 0.669847 0.000000 K\n0.330153 0.330153 0.000000 K\n0.000000 0.000000 0.000000 Th\n0.795709 0.500000 0.295709 F\n0.368030 0.141996 0.226034 F\n0.084039 0.858004 0.226034 F\n0.204291 0.500000 0.704291 F\n0.915961 0.141996 0.773966 F\n0.631970 0.858004 0.773966 F\n",
"nsites": 9,
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"elements": [
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],
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"density": 4.266365253685502,
"density_atomic": 0.05450735476020729,
"volume": 165.115332409607,
"volume_molar": 11.048308593387148,
"formula_full": "K2 Th1 F6",
"formula_reduced": "K2ThF6",
"formula_anonymous": "AB2C6",
"energy": -56.29003152,
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"updated_at": "2021-11-28T01:38:29.329000Z",
"spacegroup": 71
},
{
"id": "mp-768759",
"created_at": "2022-09-04T14:48:06.079570Z",
"structure_string": "Li24 Mn7 Cr5 O36\n1.0\n5.005820 0.000000 0.000000\n-0.800913 9.708733 0.000000\n-2.460363 -1.874755 12.913476\nLi Mn Cr O\n24 7 5 36\ndirect\n0.164765 0.000326 0.833641 Li\n0.051381 0.000448 0.614181 Li\n0.999813 0.749614 0.250543 Li\n0.331810 0.750249 0.917533 Li\n0.048327 0.500444 0.111784 Li\n0.380236 0.499790 0.776739 Li\n0.166801 0.500228 0.333577 Li\n0.500598 0.500525 0.000638 Li\n0.286018 0.500464 0.555581 Li\n0.332966 0.250227 0.415307 Li\n0.500945 0.999690 0.499771 Li\n0.280032 0.998373 0.052103 Li\n0.618155 0.998691 0.718752 Li\n0.382116 0.999310 0.280678 Li\n0.720293 0.001831 0.947465 Li\n0.664018 0.749943 0.584348 Li\n0.712624 0.498486 0.443148 Li\n0.833690 0.499191 0.667108 Li\n0.620606 0.501555 0.223569 Li\n0.951364 0.499202 0.887632 Li\n0.666881 0.249495 0.082881 Li\n0.833615 0.999811 0.167556 Li\n0.997219 0.250301 0.749010 Li\n0.950956 0.000863 0.385972 Li\n0.108297 0.248053 0.972149 Mn\n0.223617 0.750457 0.694221 Mn\n0.444487 0.749902 0.139090 Mn\n0.553940 0.748719 0.359767 Mn\n0.778285 0.250684 0.306644 Mn\n0.890843 0.250250 0.527368 Mn\n0.891628 0.751079 0.028917 Mn\n0.104920 0.750336 0.473475 Cr\n0.226534 0.250040 0.193012 Cr\n0.446067 0.251515 0.636492 Cr\n0.550359 0.249305 0.860392 Cr\n0.773537 0.749682 0.807632 Cr\n0.003051 0.862789 0.931507 O\n0.068796 0.636447 0.784357 O\n0.002822 0.361576 0.429024 O\n0.136994 0.362631 0.642249 O\n0.264818 0.363774 0.882570 O\n0.336999 0.863621 0.598027 O\n0.067874 0.135373 0.285242 O\n0.190709 0.138108 0.525300 O\n0.400584 0.135076 0.952820 O\n0.143721 0.861767 0.143560 O\n0.265451 0.864152 0.382351 O\n0.480472 0.861632 0.808903 O\n0.341243 0.138600 0.739112 O\n0.190993 0.638265 0.023703 O\n0.402330 0.636693 0.450568 O\n0.518084 0.636609 0.688433 O\n0.331318 0.638186 0.237079 O\n0.670210 0.638439 0.904804 O\n0.330957 0.361411 0.095358 O\n0.661645 0.363088 0.759964 O\n0.481723 0.363050 0.311310 O\n0.597781 0.363854 0.548387 O\n0.810850 0.362093 0.975692 O\n0.666383 0.861450 0.261595 O\n0.520360 0.138313 0.192348 O\n0.741513 0.135239 0.617105 O\n0.859154 0.138050 0.857075 O\n0.596825 0.863540 0.048513 O\n0.812346 0.861690 0.474299 O\n0.931713 0.864252 0.715261 O\n0.665603 0.138393 0.404711 O\n0.736708 0.636126 0.118387 O\n0.850875 0.636792 0.355230 O\n0.002829 0.639047 0.570560 O\n0.932240 0.363367 0.216307 O\n0.996282 0.137424 0.069614 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6701076906812613,
"density_atomic": 0.11472327858625689,
"volume": 627.59712664475,
"volume_molar": 5.249275329480877,
"formula_full": "Li24 Mn7 Cr5 O36",
"formula_reduced": "Li24Mn7Cr5O36",
"formula_anonymous": "A5B7C24D36",
"energy": -495.43112061,
"energy_per_atom": -6.8809877862499995,
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"energy_uncorrected": -449.02812061,
"band_gap": 1.1079,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.566000Z",
"spacegroup": 1
},
{
"id": "mp-976881",
"created_at": "2022-09-04T14:48:06.080791Z",
"structure_string": "Ni6 S2\n1.0\n2.542964 -4.404542 0.000000\n2.542964 4.404542 0.000000\n0.000000 0.000000 4.015917\nNi S\n6 2\ndirect\n0.166858 0.333716 0.250000 Ni\n0.666284 0.833142 0.250000 Ni\n0.166858 0.833142 0.250000 Ni\n0.833142 0.666284 0.750000 Ni\n0.333716 0.166858 0.750000 Ni\n0.833142 0.166858 0.750000 Ni\n0.333333 0.666667 0.750000 S\n0.666667 0.333333 0.250000 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ni",
"S"
],
"chemical_system": "Ni-S",
"density": 7.684043267514061,
"density_atomic": 0.08892713390247088,
"volume": 89.96129357743438,
"volume_molar": 6.7719946609374215,
"formula_full": "Ni6 S2",
"formula_reduced": "Ni3S",
"formula_anonymous": "AB3",
"energy": -42.84696286,
"energy_per_atom": -5.3558703575,
"energy_above_hull": null,
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"energy_uncorrected": -41.84096286,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:23.007000Z",
"spacegroup": 194
},
{
"id": "mp-1072087",
"created_at": "2022-09-04T14:48:06.086132Z",
"structure_string": "La2 Au4\n1.0\n-2.386832 3.685819 4.172655\n2.386832 -3.685819 4.172655\n2.386832 3.685819 -4.172655\nLa Au\n2 4\ndirect\n0.215832 0.465832 0.750000 La\n0.784168 0.534168 0.250000 La\n0.374256 0.836104 0.538152 Au\n0.625744 0.163896 0.461848 Au\n0.202049 0.163896 0.038152 Au\n0.797951 0.836104 0.961848 Au\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Au-La",
"density": 12.051648387751719,
"density_atomic": 0.0408623109792462,
"volume": 146.83457338101547,
"volume_molar": 14.737641155583738,
"formula_full": "La2 Au4",
"formula_reduced": "LaAu2",
"formula_anonymous": "AB2",
"energy": -27.80271811,
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"updated_at": "2021-11-28T01:38:29.481000Z",
"spacegroup": 74
},
{
"id": "mp-725644",
"created_at": "2022-09-04T14:48:06.091205Z",
"structure_string": "As2 Pb4 Cl4 O6\n1.0\n5.702944 0.000000 0.000000\n0.000000 6.910647 0.000000\n0.000000 0.058275 9.115516\nAs Pb Cl O\n2 4 4 6\ndirect\n0.250000 0.733394 0.286294 As\n0.750000 0.266606 0.713706 As\n0.250000 0.293340 0.449510 Pb\n0.750000 0.706660 0.550490 Pb\n0.250000 0.577588 0.858162 Pb\n0.750000 0.422412 0.141838 Pb\n0.250000 0.270766 0.100255 Cl\n0.750000 0.729234 0.899745 Cl\n0.250000 0.891368 0.639205 Cl\n0.750000 0.108632 0.360795 Cl\n0.250000 0.728324 0.099157 O\n0.750000 0.271676 0.900843 O\n0.486557 0.586425 0.351285 O\n0.986557 0.413575 0.648715 O\n0.513443 0.413575 0.648715 O\n0.013443 0.586425 0.351285 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"As",
"Pb",
"Cl",
"O"
],
"chemical_system": "As-Cl-O-Pb",
"density": 5.622699286401808,
"density_atomic": 0.04453699473526414,
"volume": 359.25190047300816,
"volume_molar": 13.521659455912285,
"formula_full": "As2 Pb4 Cl4 O6",
"formula_reduced": "AsPb2Cl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -85.21719032,
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"updated_at": "2021-11-28T01:38:31.368000Z",
"spacegroup": 11
},
{
"id": "mp-773172",
"created_at": "2022-09-04T14:48:06.095168Z",
"structure_string": "Li7 Mn12 Cu5 O32\n1.0\n8.321254 -0.003502 0.003397\n-0.003363 8.284993 -0.001536\n0.003430 -0.001635 8.306162\nLi Mn Cu O\n7 12 5 32\ndirect\n0.002537 0.002746 0.003160 Li\n0.127120 0.875457 0.372891 Li\n0.374120 0.127194 0.873517 Li\n0.497433 0.996565 0.503026 Li\n0.502757 0.497374 0.996935 Li\n0.624751 0.627186 0.627457 Li\n0.873299 0.372728 0.124763 Li\n0.124974 0.127804 0.626484 Mn\n0.126899 0.374458 0.872452 Mn\n0.128927 0.626487 0.123384 Mn\n0.372361 0.373975 0.625444 Mn\n0.375626 0.625325 0.372411 Mn\n0.375825 0.870405 0.126538 Mn\n0.622619 0.371545 0.373793 Mn\n0.627081 0.125044 0.128624 Mn\n0.629504 0.873034 0.875593 Mn\n0.871092 0.124873 0.375518 Mn\n0.873072 0.877215 0.628373 Mn\n0.875613 0.627690 0.875688 Mn\n0.242646 0.239267 0.241325 Cu\n0.256765 0.760152 0.741968 Cu\n0.741791 0.258074 0.759813 Cu\n0.757763 0.742706 0.256447 Cu\n0.993293 0.506977 0.493563 Cu\n0.100970 0.130002 0.390695 O\n0.108600 0.896160 0.625038 O\n0.114734 0.615035 0.885966 O\n0.127204 0.388964 0.103106 O\n0.122167 0.148468 0.855361 O\n0.133732 0.367019 0.633616 O\n0.141279 0.621111 0.354463 O\n0.149301 0.855784 0.122206 O\n0.350210 0.144313 0.621546 O\n0.355279 0.378394 0.851070 O\n0.363800 0.634644 0.136848 O\n0.377395 0.851487 0.356170 O\n0.374062 0.611239 0.602784 O\n0.385755 0.384893 0.385725 O\n0.391597 0.102203 0.126088 O\n0.399903 0.867936 0.890961 O\n0.602160 0.371647 0.610471 O\n0.609686 0.602798 0.372649 O\n0.615043 0.885273 0.114718 O\n0.626575 0.109493 0.897824 O\n0.622704 0.351902 0.144451 O\n0.635933 0.135875 0.364608 O\n0.644698 0.877754 0.649013 O\n0.650349 0.642896 0.878015 O\n0.853147 0.359642 0.379304 O\n0.855983 0.122197 0.149517 O\n0.865298 0.863779 0.863969 O\n0.878580 0.645844 0.641044 O\n0.871157 0.890838 0.397634 O\n0.885437 0.114724 0.615493 O\n0.891604 0.397342 0.870929 O\n0.897795 0.626183 0.109677 O\n",
"nsites": 56,
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"elements": [
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"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.458598981393206,
"density_atomic": 0.0977927971889955,
"volume": 572.6393109686161,
"volume_molar": 6.158061670290033,
"formula_full": "Li7 Mn12 Cu5 O32",
"formula_reduced": "Li7Mn12Cu5O32",
"formula_anonymous": "A5B7C12D32",
"energy": -402.76154589,
"energy_per_atom": -7.192170462321428,
"energy_above_hull": null,
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"energy_uncorrected": -360.76154589,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 40.0000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.311000Z",
"spacegroup": 146
},
{
"id": "mp-30326",
"created_at": "2022-09-04T14:48:06.100719Z",
"structure_string": "Ti10 Fe2 Sb4\n1.0\n-5.226327 5.226327 2.571797\n5.226327 -5.226327 2.571797\n5.226327 5.226327 -2.571797\nTi Fe Sb\n10 2 4\ndirect\n0.568967 0.698640 0.267607 Ti\n0.431033 0.301360 0.732393 Ti\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.698640 0.431033 0.129673 Ti\n0.301360 0.568967 0.870327 Ti\n0.931033 0.198640 0.129673 Ti\n0.198640 0.068967 0.267607 Ti\n0.068967 0.801360 0.870327 Ti\n0.801360 0.931033 0.732393 Ti\n0.750000 0.750000 0.000000 Fe\n0.250000 0.250000 0.000000 Fe\n0.335837 0.835837 0.171674 Sb\n0.164163 0.335837 0.500000 Sb\n0.664163 0.164163 0.828326 Sb\n0.835837 0.664163 0.500000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Sb"
],
"chemical_system": "Fe-Sb-Ti",
"density": 6.367020288536193,
"density_atomic": 0.05694166313360509,
"volume": 280.9893339865819,
"volume_molar": 10.57598325828655,
"formula_full": "Ti10 Fe2 Sb4",
"formula_reduced": "Ti5FeSb2",
"formula_anonymous": "AB2C5",
"energy": -120.12355203,
"energy_per_atom": -7.507722001875,
"energy_above_hull": null,
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"energy_uncorrected": -119.35555203,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:25.651000Z",
"spacegroup": 140
},
{
"id": "mp-697788",
"created_at": "2022-09-04T14:48:06.101092Z",
"structure_string": "Mn4 P8 O28\n1.0\n8.613024 0.000000 0.000000\n0.000000 6.935694 0.000000\n0.000000 2.902258 8.956079\nMn P O\n4 8 28\ndirect\n0.432146 0.697912 0.680079 Mn\n0.567854 0.302088 0.319921 Mn\n0.932146 0.302088 0.819921 Mn\n0.067854 0.697912 0.180079 Mn\n0.221239 0.466412 0.967612 P\n0.278761 0.466412 0.467612 P\n0.778761 0.533588 0.032388 P\n0.756059 0.917919 0.755571 P\n0.743941 0.917919 0.255571 P\n0.256059 0.082081 0.744429 P\n0.721239 0.533588 0.532388 P\n0.243941 0.082081 0.244429 P\n0.378350 0.089002 0.860801 O\n0.124738 0.482938 0.385617 O\n0.771898 0.122871 0.784008 O\n0.228102 0.877129 0.215992 O\n0.875262 0.517062 0.614383 O\n0.582084 0.521544 0.637918 O\n0.271898 0.877129 0.715992 O\n0.787034 0.373134 0.951139 O\n0.917916 0.521544 0.137918 O\n0.878350 0.910998 0.639199 O\n0.417916 0.478456 0.362082 O\n0.728102 0.122871 0.284008 O\n0.091313 0.115641 0.792738 O\n0.908687 0.884359 0.207262 O\n0.295027 0.246591 0.588365 O\n0.408687 0.115641 0.292738 O\n0.082084 0.478456 0.862082 O\n0.121650 0.089002 0.360801 O\n0.704973 0.753409 0.411635 O\n0.621650 0.910998 0.139199 O\n0.624738 0.517062 0.114383 O\n0.712966 0.373134 0.451139 O\n0.375262 0.482938 0.885617 O\n0.204973 0.246591 0.088365 O\n0.795027 0.753409 0.911635 O\n0.212966 0.626866 0.048861 O\n0.591313 0.884359 0.707262 O\n0.287034 0.626866 0.548861 O\n",
"nsites": 40,
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"elements": [
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"P",
"O"
],
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"density": 2.8415547880876706,
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"volume": 535.0119680038546,
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"formula_full": "Mn4 P8 O28",
"formula_reduced": "MnP2O7",
"formula_anonymous": "AB2C7",
"energy": -309.00521039,
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"energy_above_hull": null,
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