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{
"id": "mp-1222234",
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"structure_string": "Mn4 Fe1 S5\n1.0\n1.790199 5.910917 0.000000\n-1.790199 5.910917 0.000000\n0.000000 4.350510 7.554227\nMn Fe S\n4 1 5\ndirect\n0.602483 0.602483 0.600249 Mn\n0.201161 0.201161 0.193606 Mn\n0.798839 0.798839 0.806394 Mn\n0.397517 0.397517 0.399751 Mn\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 S\n0.596107 0.596107 0.100174 S\n0.199058 0.199058 0.704581 S\n0.800942 0.800942 0.295419 S\n0.403893 0.403893 0.899826 S\n",
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{
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{
"id": "mp-1015065",
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"structure_string": "Cr12 N16\n1.0\n3.835934 -6.644032 0.000000\n3.835934 6.644032 0.000000\n0.000000 0.000000 6.655438\nCr N\n12 16\ndirect\n0.463940 0.099942 0.269947 Cr\n0.636002 0.536060 0.269947 Cr\n0.900058 0.363998 0.269947 Cr\n0.363998 0.900058 0.769947 Cr\n0.099942 0.463940 0.769947 Cr\n0.536060 0.636002 0.769947 Cr\n0.196457 0.241449 0.515060 Cr\n0.044992 0.803543 0.515060 Cr\n0.758551 0.955008 0.515060 Cr\n0.955008 0.758551 0.015060 Cr\n0.241449 0.196457 0.015060 Cr\n0.803543 0.044992 0.015060 Cr\n0.000000 0.000000 0.363147 N\n0.000000 0.000000 0.863147 N\n0.000000 0.000000 0.669071 N\n0.000000 0.000000 0.169071 N\n0.322709 0.954491 0.502262 N\n0.631782 0.677291 0.502262 N\n0.045509 0.368218 0.502262 N\n0.368218 0.045509 0.002262 N\n0.954491 0.322709 0.002262 N\n0.677291 0.631782 0.002262 N\n0.383340 0.303417 0.285325 N\n0.920077 0.616660 0.285325 N\n0.696583 0.079923 0.285325 N\n0.079923 0.696583 0.785325 N\n0.303417 0.383340 0.785325 N\n0.616660 0.920077 0.785325 N\n",
"nsites": 28,
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"elements": [
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"spacegroup": 159
},
{
"id": "mp-1233580",
"created_at": "2022-09-04T14:39:11.532694Z",
"structure_string": "Ca1 Mn9 Cd1 O10\n1.0\n-4.653368 2.333931 2.615548\n1.313875 -5.770539 6.998300\n4.700706 3.178594 1.856701\nCa Mn Cd O\n1 9 1 10\ndirect\n0.614660 0.298359 0.333989 Ca\n0.463723 0.618146 0.228758 Mn\n0.017099 0.040863 0.880549 Mn\n0.473085 0.839251 0.615916 Mn\n0.930228 0.670956 0.120112 Mn\n0.129955 0.142758 0.380851 Mn\n0.505730 0.166513 0.833114 Mn\n0.404279 0.509554 0.712898 Mn\n0.908888 0.397245 0.840426 Mn\n0.961525 0.707648 0.633091 Mn\n0.612648 0.931149 0.209064 Cd\n0.809178 0.129261 0.134968 O\n0.679635 0.491565 0.045588 O\n0.815423 0.203739 0.677535 O\n0.695575 0.538475 0.544152 O\n0.325157 0.132540 0.121149 O\n0.212803 0.676950 0.443805 O\n0.816120 0.831994 0.849716 O\n0.256238 0.992766 0.665194 O\n0.324159 0.311018 0.568084 O\n0.162939 0.572375 0.934850 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Cd",
"O"
],
"chemical_system": "Ca-Cd-Mn-O",
"density": 4.374182608596722,
"density_atomic": 0.06855414487146426,
"volume": 306.3272109859148,
"volume_molar": 8.784502777025702,
"formula_full": "Ca1 Mn9 Cd1 O10",
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"formula_anonymous": "ABC9D10",
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},
{
"id": "mp-732227",
"created_at": "2022-09-04T14:39:07.338534Z",
"structure_string": "Sb4 As4 N4 O16 F8\n1.0\n8.603706 0.000000 0.000000\n0.000000 7.639620 0.000000\n0.000000 0.749448 11.134733\nSb As N O F\n4 4 4 16 8\ndirect\n0.654898 0.686901 0.375448 Sb\n0.154898 0.313099 0.124552 Sb\n0.345102 0.313099 0.624552 Sb\n0.845102 0.686901 0.875448 Sb\n0.565583 0.658179 0.676793 As\n0.065583 0.341821 0.823207 As\n0.434417 0.341821 0.323207 As\n0.934417 0.658179 0.176793 As\n0.554151 0.199656 0.978567 N\n0.054151 0.800344 0.521433 N\n0.445849 0.800344 0.021433 N\n0.945849 0.199656 0.478567 N\n0.733721 0.656640 0.211128 O\n0.233721 0.343360 0.288872 O\n0.266279 0.343360 0.788872 O\n0.766279 0.656640 0.711128 O\n0.553411 0.243840 0.234885 O\n0.053411 0.756160 0.265115 O\n0.446589 0.756160 0.765115 O\n0.946589 0.243840 0.734885 O\n0.539710 0.426412 0.664625 O\n0.039710 0.573588 0.835375 O\n0.460290 0.573588 0.335375 O\n0.960290 0.426412 0.164625 O\n0.439679 0.250055 0.471764 O\n0.939679 0.749945 0.028236 O\n0.560321 0.749945 0.528236 O\n0.060321 0.250055 0.971764 O\n0.800003 0.526850 0.448143 F\n0.300003 0.473150 0.051857 F\n0.199997 0.473150 0.551857 F\n0.699997 0.526850 0.948143 F\n0.790777 0.927112 0.855872 F\n0.290777 0.072888 0.644128 F\n0.209223 0.072888 0.144128 F\n0.709223 0.927112 0.355872 F\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.8377610600903895,
"density_atomic": 0.04918870338175884,
"volume": 731.875360092339,
"volume_molar": 12.242934547921532,
"formula_full": "Sb4 As4 N4 O16 F8",
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"energy": -200.14002914,
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},
{
"id": "mp-1023121",
"created_at": "2022-09-04T14:39:09.251679Z",
"structure_string": "Cs2 Mg12 Mn2\n1.0\n5.357162 0.000000 0.000000\n0.000000 6.822142 0.000000\n0.000000 0.000000 11.706535\nCs Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.834169 Cs\n0.500000 0.000000 0.334169 Cs\n0.500000 0.246673 0.081514 Mg\n0.500000 0.753327 0.081514 Mg\n0.000000 0.220474 0.920071 Mg\n0.000000 0.779526 0.920071 Mg\n0.000000 0.500000 0.171438 Mg\n0.000000 0.500000 0.651342 Mg\n0.500000 0.746673 0.581514 Mg\n0.500000 0.253327 0.581514 Mg\n0.000000 0.720474 0.420071 Mg\n0.000000 0.279526 0.420071 Mg\n0.000000 0.000000 0.671438 Mg\n0.000000 0.000000 0.151342 Mg\n0.500000 0.500000 0.339910 Mn\n0.500000 0.000000 0.839910 Mn\n",
"nsites": 16,
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"elements": [
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"Mg",
"Mn"
],
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"density": 2.590102216788353,
"density_atomic": 0.03739694109982595,
"volume": 427.8424793431692,
"volume_molar": 16.103297710699735,
"formula_full": "Cs2 Mg12 Mn2",
"formula_reduced": "CsMg6Mn",
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"spacegroup": 38
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{
"id": "mp-1210463",
"created_at": "2022-09-04T14:39:08.059791Z",
"structure_string": "Na6 Cu2 F12\n1.0\n4.560690 0.000000 -3.161911\n0.000000 5.760849 0.000000\n4.551038 0.000000 6.541608\nNa Cu F\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.014680 0.442243 0.255301 Na\n0.985320 0.557757 0.744699 Na\n0.485320 0.942243 0.244699 Na\n0.514680 0.057757 0.755301 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.164757 0.721450 0.070338 F\n0.835243 0.278550 0.929662 F\n0.335243 0.221450 0.429662 F\n0.664757 0.778550 0.570338 F\n0.883829 0.056504 0.225705 F\n0.116171 0.943496 0.774295 F\n0.616171 0.556504 0.274295 F\n0.383829 0.443496 0.725705 F\n0.285095 0.175599 0.053341 F\n0.714905 0.824401 0.946659 F\n0.214905 0.675599 0.446659 F\n0.785095 0.324401 0.553341 F\n",
"nsites": 20,
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"volume": 254.76907259165927,
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"formula_full": "Na6 Cu2 F12",
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"energy": -89.65514508,
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"updated_at": "2021-11-28T01:34:26.116000Z",
"spacegroup": 14
},
{
"id": "mp-1206774",
"created_at": "2022-09-04T14:39:09.262035Z",
"structure_string": "Mn3 As1 N1\n1.0\n3.826193 0.000000 0.000000\n0.000000 3.826193 0.000000\n0.000000 0.000000 3.826193\nMn As N\n3 1 1\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
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"volume": 56.01451996535521,
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"formula_full": "Mn3 As1 N1",
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"energy": -41.3813766,
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"updated_at": "2021-11-28T01:34:41.412000Z",
"spacegroup": 221
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{
"id": "mp-850794",
"created_at": "2022-09-04T14:39:08.765408Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.269477 0.000000 0.000000\n-0.091459 8.300713 0.000000\n-2.498590 -2.319213 8.604866\nLi Mn B O\n4 6 6 18\ndirect\n0.985445 0.369390 0.292369 Li\n0.335645 0.951286 0.357326 Li\n0.659319 0.043313 0.641767 Li\n0.307631 0.700397 0.955972 Li\n0.780893 0.029857 0.205761 Mn\n0.864898 0.629279 0.114287 Mn\n0.554092 0.305197 0.451367 Mn\n0.457638 0.690204 0.555927 Mn\n0.129951 0.357547 0.889223 Mn\n0.199782 0.967977 0.780384 Mn\n0.223467 0.133757 0.103711 B\n0.436494 0.526029 0.229364 B\n0.109183 0.179035 0.553366 B\n0.896502 0.824214 0.443973 B\n0.570333 0.489222 0.783679 B\n0.771780 0.851802 0.889586 B\n0.981450 0.176347 0.117406 O\n0.684951 0.810313 0.007799 O\n0.258014 0.576566 0.111009 O\n0.410013 0.090085 0.224164 O\n0.696159 0.506398 0.231312 O\n0.344138 0.488719 0.347271 O\n0.927697 0.227970 0.435234 O\n0.970089 0.831402 0.309081 O\n0.361540 0.148480 0.546411 O\n0.644627 0.846680 0.453808 O\n0.021927 0.147200 0.676282 O\n0.101768 0.806544 0.570443 O\n0.636395 0.506630 0.652612 O\n0.320782 0.503384 0.796300 O\n0.585904 0.900566 0.772616 O\n0.779520 0.464445 0.907243 O\n0.297291 0.148708 0.970334 O\n0.031520 0.839887 0.890811 O\n",
"nsites": 34,
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"elements": [
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"B",
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],
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"density": 3.1335149403043365,
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"volume": 376.3804205044783,
"volume_molar": 6.666517269370466,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.20406539,
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"spacegroup": 1
},
{
"id": "mp-1028040",
"created_at": "2022-09-04T14:39:11.572879Z",
"structure_string": "Y1 Mg14 Cr1\n1.0\n6.454457 0.049577 0.000000\n-3.184294 5.515358 0.000000\n0.000000 0.000000 10.303175\nY Mg Cr\n1 14 1\ndirect\n0.162369 0.331184 0.125000 Y\n0.166406 0.333203 0.625000 Mg\n0.165439 0.832719 0.625000 Mg\n0.659188 0.321943 0.125000 Mg\n0.666541 0.334455 0.625000 Mg\n0.659188 0.837244 0.125000 Mg\n0.666541 0.832085 0.625000 Mg\n0.333750 0.161875 0.376106 Mg\n0.333750 0.161875 0.873894 Mg\n0.333750 0.671876 0.376106 Mg\n0.333750 0.671876 0.873894 Mg\n0.832993 0.166497 0.381260 Mg\n0.832993 0.166497 0.868740 Mg\n0.840224 0.670113 0.366013 Mg\n0.840224 0.670113 0.883987 Mg\n0.172895 0.836447 0.125000 Cr\n",
"nsites": 16,
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],
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"density": 2.1688185283342234,
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"volume": 368.4055674961349,
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"formula_full": "Y1 Mg14 Cr1",
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{
"id": "mp-698392",
"created_at": "2022-09-04T14:39:09.268581Z",
"structure_string": "Cd2 H18 C6 N2 Cl6\n1.0\n4.648560 -8.051542 0.000000\n4.648560 8.051542 0.000000\n0.000000 0.000000 6.826669\nCd H C N Cl\n2 18 6 2 6\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.270688 0.854381 0.250000 H\n0.583693 0.729312 0.250000 H\n0.145619 0.416307 0.250000 H\n0.729312 0.145619 0.750000 H\n0.416307 0.270688 0.750000 H\n0.854381 0.583693 0.750000 H\n0.459484 0.899585 0.378273 H\n0.440101 0.540516 0.378273 H\n0.100415 0.559899 0.378273 H\n0.540516 0.100415 0.878273 H\n0.559899 0.459484 0.878273 H\n0.899585 0.440101 0.878273 H\n0.540516 0.100415 0.621727 H\n0.559899 0.459484 0.621727 H\n0.899585 0.440101 0.621727 H\n0.459484 0.899585 0.121727 H\n0.440101 0.540516 0.121727 H\n0.100415 0.559899 0.121727 H\n0.379927 0.839044 0.250000 C\n0.459117 0.620073 0.250000 C\n0.160956 0.540883 0.250000 C\n0.620073 0.160956 0.750000 C\n0.540883 0.379927 0.750000 C\n0.839044 0.459117 0.750000 C\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n0.848141 0.104728 0.250000 Cl\n0.256587 0.151859 0.250000 Cl\n0.895272 0.743413 0.250000 Cl\n0.151859 0.895272 0.750000 Cl\n0.743413 0.848141 0.750000 Cl\n0.104728 0.256587 0.750000 Cl\n",
"nsites": 34,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N",
"density": 1.8059280533755435,
"density_atomic": 0.06653383728715291,
"volume": 511.01817340340136,
"volume_molar": 9.05124520927462,
"formula_full": "Cd2 H18 C6 N2 Cl6",
"formula_reduced": "CdH9C3NCl3",
"formula_anonymous": "ABC3D3E9",
"energy": -161.20436956,
"energy_per_atom": -4.7413049870588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.79836956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9981868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.778000Z",
"spacegroup": 176
},
{
"id": "mp-1035599",
"created_at": "2022-09-04T14:39:14.954544Z",
"structure_string": "Mg14 Fe1 Si1 O16\n1.0\n8.597953 0.000000 0.000000\n0.000000 8.553386 0.000000\n0.000000 0.000000 4.270169\nMg Fe Si O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.245631 0.500000 Mg\n0.000000 0.754369 0.500000 Mg\n0.500000 0.248928 0.500000 Mg\n0.500000 0.751072 0.500000 Mg\n0.250349 0.000000 0.500000 Mg\n0.252564 0.500000 0.500000 Mg\n0.749651 0.000000 0.500000 Mg\n0.747436 0.500000 0.500000 Mg\n0.250798 0.246686 0.000000 Mg\n0.250798 0.753314 0.000000 Mg\n0.749202 0.246686 0.000000 Mg\n0.749202 0.753314 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Si\n0.260611 0.000000 0.000000 O\n0.252300 0.500000 0.000000 O\n0.739389 0.000000 0.000000 O\n0.747700 0.500000 0.000000 O\n0.248471 0.250492 0.500000 O\n0.248471 0.749508 0.500000 O\n0.751529 0.250492 0.500000 O\n0.751529 0.749508 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.273238 0.000000 O\n0.000000 0.726762 0.000000 O\n0.500000 0.252051 0.000000 O\n0.500000 0.747949 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 3.5966792820122677,
"density_atomic": 0.10189943517251404,
"volume": 314.03510672875206,
"volume_molar": 5.909886300944275,
"formula_full": "Mg14 Fe1 Si1 O16",
"formula_reduced": "Mg14FeSiO16",
"formula_anonymous": "ABC14D16",
"energy": -204.25224201,
"energy_per_atom": -6.3828825628125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -191.00424201,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.333335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.286000Z",
"spacegroup": 47
}
]
}