HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=64",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=62",
"results": [
{
"id": "mp-1174531",
"created_at": "2022-09-04T14:39:27.807823Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.459860 6.440305 0.000000\n-1.459860 6.440305 0.000000\n0.000000 5.373828 13.387424\nLi Mn Co O\n8 2 4 14\ndirect\n0.708695 0.708695 0.928088 Li\n0.291305 0.291305 0.071912 Li\n0.860917 0.860917 0.208898 Li\n0.139083 0.139083 0.791102 Li\n0.573483 0.573483 0.641502 Li\n0.426517 0.426517 0.358498 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.433447 0.433447 0.861108 Mn\n0.566553 0.566553 0.138892 Mn\n0.143631 0.143631 0.284876 Co\n0.713715 0.713715 0.428553 Co\n0.286285 0.286285 0.571447 Co\n0.856369 0.856369 0.715124 Co\n0.863739 0.863739 0.951933 O\n0.438613 0.438613 0.112094 O\n0.009479 0.009479 0.239295 O\n0.297677 0.297677 0.816242 O\n0.722875 0.722875 0.670972 O\n0.577551 0.577551 0.385323 O\n0.149162 0.149162 0.530016 O\n0.561387 0.561387 0.887906 O\n0.136261 0.136261 0.048067 O\n0.702323 0.702323 0.183758 O\n0.990521 0.990521 0.760705 O\n0.422449 0.422449 0.614677 O\n0.277125 0.277125 0.329028 O\n0.850838 0.850838 0.469984 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1235732857819585,
"density_atomic": 0.11122780659031849,
"volume": 251.7356123287716,
"volume_molar": 5.414240327673765,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.66829724,
"energy_per_atom": -6.559582044285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.16229724,
"band_gap": 1.141,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9997381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.635000Z",
"spacegroup": 12
},
{
"id": "mp-1216555",
"created_at": "2022-09-04T14:39:27.829271Z",
"structure_string": "U2 As1 P1\n1.0\n4.019764 0.000000 0.000000\n0.000000 4.019764 0.000000\n0.000000 0.000000 5.683613\nU As P\n2 1 1\ndirect\n0.000000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 P\n",
"nsites": 4,
"nelements": 3,
"elements": [
"U",
"As",
"P"
],
"chemical_system": "As-P-U",
"density": 10.522320668245971,
"density_atomic": 0.043554635092919035,
"volume": 91.8386755271038,
"volume_molar": 13.826635780904658,
"formula_full": "U2 As1 P1",
"formula_reduced": "U2AsP",
"formula_anonymous": "ABC2",
"energy": -35.94876915,
"energy_per_atom": -8.9871922875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.94876915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6084943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.666000Z",
"spacegroup": 123
},
{
"id": "mp-558528",
"created_at": "2022-09-04T14:39:27.771421Z",
"structure_string": "La4 Ti2 Zn2 O12\n1.0\n5.706710 0.000000 0.000000\n0.000000 5.601796 0.000000\n0.000000 5.593834 7.957176\nLa Ti Zn O\n4 2 2 12\ndirect\n0.955297 0.740909 0.249105 La\n0.455297 0.259091 0.250895 La\n0.044703 0.259091 0.750895 La\n0.544703 0.740909 0.749105 La\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.716946 0.647143 0.049570 O\n0.198068 0.735718 0.046086 O\n0.473938 0.170261 0.739930 O\n0.973938 0.829739 0.760070 O\n0.698068 0.264282 0.453914 O\n0.216946 0.352857 0.450430 O\n0.783054 0.647143 0.549570 O\n0.301932 0.735718 0.546086 O\n0.283054 0.352857 0.950430 O\n0.526062 0.829739 0.260070 O\n0.801932 0.264282 0.953914 O\n0.026062 0.170261 0.239930 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Ti",
"Zn",
"O"
],
"chemical_system": "La-O-Ti-Zn",
"density": 6.359314622641435,
"density_atomic": 0.07862450768262269,
"volume": 254.3736118607243,
"volume_molar": 7.659368481274436,
"formula_full": "La4 Ti2 Zn2 O12",
"formula_reduced": "La2TiZnO6",
"formula_anonymous": "ABC2D6",
"energy": -165.40339079,
"energy_per_atom": -8.2701695395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.15939079,
"band_gap": 2.9018,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.772000Z",
"spacegroup": 14
},
{
"id": "mp-1080544",
"created_at": "2022-09-04T14:39:27.783721Z",
"structure_string": "Gd3 S3 I3\n1.0\n4.712221 -8.161806 0.000000\n4.712221 8.161806 0.000000\n0.000000 0.000000 4.441282\nGd S I\n3 3 3\ndirect\n0.338661 0.169331 0.500000 Gd\n0.830669 0.661339 0.500000 Gd\n0.830669 0.169331 0.500000 Gd\n0.136167 0.863833 0.500000 S\n0.727665 0.863833 0.500000 S\n0.136167 0.272335 0.500000 S\n0.954891 0.477446 0.000000 I\n0.522554 0.045109 0.000000 I\n0.522554 0.477446 0.000000 I\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Gd",
"S",
"I"
],
"chemical_system": "Gd-I-S",
"density": 4.611144109758397,
"density_atomic": 0.02634463864910625,
"volume": 341.62548668342913,
"volume_molar": 22.859075200123506,
"formula_full": "Gd3 S3 I3",
"formula_reduced": "GdSI",
"formula_anonymous": "ABC",
"energy": -73.72990331,
"energy_per_atom": -8.192211478888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.08390331,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.815000Z",
"spacegroup": 187
},
{
"id": "mp-1114016",
"created_at": "2022-09-04T14:39:27.785715Z",
"structure_string": "Rb2 Na1 Sc1 Br6\n1.0\n0.000000 5.578141 5.578141\n5.578141 0.000000 5.578141\n5.578141 5.578141 0.000000\nRb Na Sc Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.761580 0.238420 0.238420 Br\n0.238420 0.238420 0.761580 Br\n0.238420 0.761580 0.761580 Br\n0.238420 0.761580 0.238420 Br\n0.761580 0.238420 0.761580 Br\n0.761580 0.761580 0.238420 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Sc",
"Br"
],
"chemical_system": "Br-Na-Rb-Sc",
"density": 3.4360517641461956,
"density_atomic": 0.02880723270280333,
"volume": 347.13504428444685,
"volume_molar": 20.904960994097724,
"formula_full": "Rb2 Na1 Sc1 Br6",
"formula_reduced": "Rb2NaScBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.98763002,
"energy_per_atom": -3.9987630019999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.78363002,
"band_gap": 3.1115,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.252000Z",
"spacegroup": 225
},
{
"id": "mp-776909",
"created_at": "2022-09-04T14:39:27.786334Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.288340 0.000000 0.000000\n0.065343 9.059263 0.000000\n0.230165 0.162648 10.218590\nLi Fe B O\n4 8 8 24\ndirect\n0.653954 0.985364 0.837574 Li\n0.341359 0.994055 0.097290 Li\n0.851109 0.501564 0.605091 Li\n0.651998 0.012293 0.335840 Li\n0.846757 0.831812 0.112030 Fe\n0.158807 0.822028 0.366526 Fe\n0.666870 0.652230 0.871629 Fe\n0.342452 0.674092 0.627327 Fe\n0.664352 0.352538 0.365896 Fe\n0.844081 0.165462 0.618362 Fe\n0.336842 0.335260 0.125592 Fe\n0.150000 0.169590 0.871444 Fe\n0.839650 0.828834 0.621313 B\n0.679064 0.677817 0.385192 B\n0.168589 0.842545 0.870282 B\n0.349163 0.665081 0.124905 B\n0.655399 0.321898 0.863700 B\n0.336252 0.338175 0.618078 B\n0.826516 0.171308 0.128834 B\n0.161228 0.157415 0.367721 B\n0.736292 0.964639 0.642810 O\n0.911741 0.835780 0.901701 O\n0.305736 0.967283 0.899160 O\n0.794933 0.807290 0.335663 O\n0.708522 0.699943 0.653115 O\n0.220399 0.794042 0.172230 O\n0.081422 0.812960 0.566365 O\n0.583503 0.684129 0.068604 O\n0.804455 0.548914 0.400047 O\n0.425974 0.692909 0.426506 O\n0.293822 0.723198 0.812757 O\n0.766925 0.450666 0.832978 O\n0.233414 0.532251 0.137236 O\n0.698823 0.299806 0.163258 O\n0.591936 0.320587 0.580779 O\n0.226569 0.475483 0.619614 O\n0.427557 0.306121 0.933678 O\n0.908124 0.164143 0.416250 O\n0.773011 0.188496 0.818460 O\n0.290901 0.282271 0.327434 O\n0.193536 0.214768 0.654539 O\n0.703078 0.037386 0.136565 O\n0.082078 0.176448 0.090128 O\n0.279956 0.021127 0.357012 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.20535836579556,
"density_atomic": 0.08987718571521747,
"volume": 489.55693983807265,
"volume_molar": 6.700410913044831,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.2851955,
"energy_per_atom": -7.892845352272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.7491955,
"band_gap": 1.4756,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9997353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.735000Z",
"spacegroup": 1
},
{
"id": "mp-560160",
"created_at": "2022-09-04T14:39:27.786568Z",
"structure_string": "Li8 U20 Mo4 O76\n1.0\n20.259262 0.000000 0.000000\n0.000000 8.008432 0.000000\n0.000000 0.249696 10.218705\nLi U Mo O\n8 20 4 76\ndirect\n0.881555 0.743801 0.168027 Li\n0.393208 0.706509 0.338273 Li\n0.618445 0.743801 0.668027 Li\n0.606792 0.293491 0.661727 Li\n0.118445 0.256199 0.831973 Li\n0.381555 0.256199 0.331973 Li\n0.893208 0.293491 0.161727 Li\n0.106792 0.706509 0.838273 Li\n0.253373 0.720946 0.592559 U\n0.640202 0.026932 0.184969 U\n0.859798 0.026932 0.684969 U\n0.246627 0.720946 0.092559 U\n0.363967 0.481909 0.818989 U\n0.764198 0.770934 0.439407 U\n0.136033 0.481909 0.318989 U\n0.753373 0.279054 0.907441 U\n0.500000 0.500000 0.500000 U\n0.359798 0.973068 0.815031 U\n0.863967 0.518091 0.681011 U\n0.636033 0.518091 0.181011 U\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.140202 0.973068 0.315031 U\n0.264198 0.229066 0.060593 U\n0.746627 0.279054 0.407441 U\n0.500000 0.000000 0.500000 U\n0.235802 0.229066 0.560593 U\n0.735802 0.770934 0.939407 U\n0.987931 0.206174 0.467923 Mo\n0.012069 0.793826 0.532077 Mo\n0.512069 0.206174 0.967923 Mo\n0.487931 0.793826 0.032077 Mo\n0.431427 0.453678 0.381114 O\n0.199562 0.938688 0.467346 O\n0.450525 0.367851 0.957190 O\n0.662632 0.771021 0.835420 O\n0.030754 0.747492 0.975712 O\n0.802848 0.491133 0.530902 O\n0.781878 0.990376 0.828796 O\n0.163090 0.227294 0.367170 O\n0.944944 0.972363 0.540490 O\n0.064326 0.067969 0.881987 O\n0.449395 0.780948 0.182642 O\n0.568573 0.546322 0.618886 O\n0.444944 0.027637 0.959510 O\n0.426341 0.457016 0.681834 O\n0.530754 0.252508 0.524288 O\n0.337368 0.228979 0.164580 O\n0.215083 0.445659 0.169959 O\n0.718122 0.990376 0.328796 O\n0.300438 0.938688 0.967346 O\n0.055056 0.027637 0.459510 O\n0.926341 0.542984 0.818166 O\n0.070622 0.718156 0.405947 O\n0.715083 0.554341 0.330041 O\n0.469246 0.747492 0.475712 O\n0.195094 0.234041 0.946931 O\n0.935674 0.932031 0.118013 O\n0.315561 0.713669 0.206304 O\n0.684439 0.286331 0.793696 O\n0.549475 0.632149 0.042810 O\n0.429378 0.718156 0.905947 O\n0.820817 0.272287 0.024929 O\n0.284917 0.445659 0.669959 O\n0.950525 0.632149 0.542810 O\n0.179183 0.727713 0.975071 O\n0.550605 0.219052 0.817358 O\n0.804906 0.765959 0.053069 O\n0.699562 0.061312 0.032654 O\n0.422705 0.015535 0.679280 O\n0.336910 0.227294 0.867170 O\n0.695094 0.765959 0.553069 O\n0.218122 0.009624 0.171204 O\n0.697152 0.491133 0.030902 O\n0.949395 0.219052 0.317358 O\n0.931427 0.546322 0.118886 O\n0.073659 0.457016 0.181834 O\n0.077295 0.015535 0.179280 O\n0.922705 0.984465 0.820720 O\n0.663090 0.772706 0.132830 O\n0.435674 0.067969 0.381987 O\n0.573659 0.542984 0.318166 O\n0.050605 0.780948 0.682642 O\n0.049475 0.367851 0.457190 O\n0.330287 0.725385 0.751079 O\n0.320817 0.727713 0.475071 O\n0.837368 0.771021 0.335420 O\n0.929378 0.281844 0.594053 O\n0.830287 0.274615 0.748921 O\n0.304906 0.234041 0.446931 O\n0.302848 0.508867 0.969098 O\n0.815561 0.286331 0.293696 O\n0.197152 0.508867 0.469098 O\n0.169713 0.725385 0.251079 O\n0.184439 0.713669 0.706304 O\n0.555056 0.972363 0.040490 O\n0.577295 0.984465 0.320720 O\n0.564326 0.932031 0.618013 O\n0.669713 0.274615 0.248921 O\n0.281878 0.009624 0.671204 O\n0.800438 0.061312 0.532654 O\n0.162632 0.228979 0.664580 O\n0.068573 0.453678 0.881114 O\n0.836910 0.772706 0.632830 O\n0.570622 0.281844 0.094053 O\n0.679183 0.272287 0.524929 O\n0.784917 0.554341 0.830041 O\n0.969246 0.252508 0.024288 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Li",
"U",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O-U",
"density": 6.42590549320469,
"density_atomic": 0.06514135385303896,
"volume": 1657.9329966591047,
"volume_molar": 9.244727663453462,
"formula_full": "Li8 U20 Mo4 O76",
"formula_reduced": "Li2U5MoO19",
"formula_anonymous": "AB2C5D19",
"energy": -1010.5651865,
"energy_per_atom": -9.357085060185184,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -945.5451865,
"band_gap": 1.3518,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0187836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.359000Z",
"spacegroup": 14
},
{
"id": "mp-1110851",
"created_at": "2022-09-04T14:39:27.788563Z",
"structure_string": "K2 Ag1 Bi1 F6\n1.0\n6.620623 -0.000000 -0.000000\n3.310312 5.733627 -0.000000\n3.310312 1.911209 5.405716\nK Ag Bi F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.241489 0.758511 0.241489 F\n0.758511 0.758511 0.241489 F\n0.758511 0.241489 0.758511 F\n0.758511 0.241489 0.241489 F\n0.241489 0.758511 0.758511 F\n0.241489 0.241489 0.758511 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ag",
"Bi",
"F"
],
"chemical_system": "Ag-Bi-F-K",
"density": 4.1192272296372,
"density_atomic": 0.04873247622014873,
"volume": 205.2019674687789,
"volume_molar": 12.357551323259273,
"formula_full": "K2 Ag1 Bi1 F6",
"formula_reduced": "K2AgBiF6",
"formula_anonymous": "ABC2D6",
"energy": -45.54583531,
"energy_per_atom": -4.5545835310000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.77383531,
"band_gap": 2.3982,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.382000Z",
"spacegroup": 225
},
{
"id": "mp-1392855",
"created_at": "2022-09-04T14:39:27.796036Z",
"structure_string": "Ca1 Mn4 O8\n1.0\n1.537327 6.951480 0.000000\n-1.537327 6.951480 0.000000\n0.000000 6.441820 6.939555\nCa Mn O\n1 4 8\ndirect\n0.592315 0.592315 0.892103 Ca\n0.364876 0.364876 0.443338 Mn\n0.856809 0.856809 0.784682 Mn\n0.170844 0.170844 0.155228 Mn\n0.656821 0.656821 0.494234 Mn\n0.154353 0.154353 0.370941 O\n0.551375 0.551375 0.239229 O\n0.470681 0.470681 0.703872 O\n0.860068 0.860068 0.577998 O\n0.851635 0.851635 0.319242 O\n0.209499 0.209499 0.910037 O\n0.165848 0.165848 0.641182 O\n0.798557 0.798557 0.037270 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.341903570942291,
"density_atomic": 0.08764723139954456,
"volume": 148.3218556070392,
"volume_molar": 6.870885324999887,
"formula_full": "Ca1 Mn4 O8",
"formula_reduced": "CaMn4O8",
"formula_anonymous": "AB4C8",
"energy": -105.29724439000002,
"energy_per_atom": -8.099788030000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.12924439,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.999925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.358000Z",
"spacegroup": 8
},
{
"id": "mp-1193603",
"created_at": "2022-09-04T14:39:27.798702Z",
"structure_string": "Pr8 Mg10 Ge12\n1.0\n2.242539 -10.074435 0.000000\n2.242539 10.074435 0.000000\n0.000000 0.000000 16.072644\nPr Mg Ge\n8 10 12\ndirect\n0.013387 0.986613 0.763820 Pr\n0.986613 0.013387 0.263820 Pr\n0.033359 0.966641 0.500914 Pr\n0.966641 0.033359 0.000914 Pr\n0.164553 0.835447 0.962664 Pr\n0.835447 0.164553 0.462664 Pr\n0.174766 0.825234 0.322320 Pr\n0.825234 0.174766 0.822320 Pr\n0.154785 0.845215 0.641827 Mg\n0.845215 0.154785 0.141827 Mg\n0.302871 0.697129 0.645212 Mg\n0.697129 0.302871 0.145212 Mg\n0.339859 0.660141 0.997958 Mg\n0.660141 0.339859 0.497958 Mg\n0.441991 0.558009 0.595606 Mg\n0.558009 0.441991 0.095606 Mg\n0.650115 0.349885 0.786146 Mg\n0.349885 0.650115 0.286146 Mg\n0.113598 0.886402 0.146110 Ge\n0.886402 0.113598 0.646110 Ge\n0.226032 0.773968 0.786326 Ge\n0.773968 0.226032 0.286326 Ge\n0.232250 0.767750 0.499595 Ge\n0.767750 0.232250 0.999595 Ge\n0.432923 0.567077 0.863504 Ge\n0.567077 0.432923 0.363504 Ge\n0.555386 0.444614 0.914186 Ge\n0.444614 0.555386 0.414186 Ge\n0.572146 0.427854 0.638271 Ge\n0.427854 0.572146 0.138271 Ge\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Ge"
],
"chemical_system": "Ge-Mg-Pr",
"density": 5.1263113076780344,
"density_atomic": 0.04130886189707428,
"volume": 726.2364205227539,
"volume_molar": 14.578326498088588,
"formula_full": "Pr8 Mg10 Ge12",
"formula_reduced": "Pr4Mg5Ge6",
"formula_anonymous": "A4B5C6",
"energy": -127.82570574000002,
"energy_per_atom": -4.260856858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.82570574000002,
"band_gap": 0.1293000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.295000Z",
"spacegroup": 36
},
{
"id": "mp-28247",
"created_at": "2022-09-04T14:39:27.804150Z",
"structure_string": "K4 Pt2 I12\n1.0\n7.758946 0.000000 0.000000\n0.000000 7.758946 0.000000\n0.000000 0.000000 12.042981\nK Pt I\n4 2 12\ndirect\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 K\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.708441 0.194206 0.000000 I\n0.694206 0.208441 0.500000 I\n0.305794 0.791559 0.500000 I\n0.291559 0.805794 0.000000 I\n0.791559 0.694206 0.500000 I\n0.208441 0.305794 0.500000 I\n0.000000 0.000000 0.225107 I\n0.500000 0.500000 0.274893 I\n0.000000 0.000000 0.774893 I\n0.500000 0.500000 0.725107 I\n0.805794 0.708441 0.000000 I\n0.194206 0.291559 0.000000 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Pt",
"I"
],
"chemical_system": "I-K-Pt",
"density": 4.739769225037975,
"density_atomic": 0.024827503129012992,
"volume": 725.0024259977038,
"volume_molar": 24.255925892775863,
"formula_full": "K4 Pt2 I12",
"formula_reduced": "K2PtI6",
"formula_anonymous": "AB2C6",
"energy": -53.05332782,
"energy_per_atom": -2.947407101111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.50532782,
"band_gap": 0.8659999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.478000Z",
"spacegroup": 128
},
{
"id": "mp-567645",
"created_at": "2022-09-04T14:39:27.805407Z",
"structure_string": "Ag8 H48 C24 N12 Cl4\n1.0\n9.043541 0.000000 0.000000\n0.000000 9.051577 0.000000\n0.000000 0.000000 13.672225\nAg H C N Cl\n8 48 24 12 4\ndirect\n0.053378 0.861206 0.639520 Ag\n0.428120 0.411288 0.244888 Ag\n0.071880 0.911288 0.244888 Ag\n0.928120 0.088712 0.744888 Ag\n0.946622 0.138794 0.139520 Ag\n0.446622 0.361206 0.639520 Ag\n0.553378 0.638794 0.139520 Ag\n0.571880 0.588712 0.744888 Ag\n0.987812 0.239636 0.390598 H\n0.929096 0.468756 0.607465 H\n0.012188 0.760364 0.890598 H\n0.636841 0.897141 0.958650 H\n0.596761 0.138097 0.540195 H\n0.764116 0.495035 0.536212 H\n0.487812 0.260364 0.890598 H\n0.164885 0.434016 0.526048 H\n0.687442 0.769794 0.449842 H\n0.096761 0.361903 0.040195 H\n0.049103 0.532767 0.799514 H\n0.583152 0.137367 0.363697 H\n0.863159 0.397141 0.958650 H\n0.776782 0.495002 0.359800 H\n0.977424 0.241299 0.521377 H\n0.450897 0.032767 0.799514 H\n0.735884 0.995035 0.536212 H\n0.235884 0.504965 0.036212 H\n0.429096 0.031244 0.107465 H\n0.674192 0.067370 0.895214 H\n0.903239 0.638097 0.540195 H\n0.950897 0.467233 0.299514 H\n0.325808 0.932630 0.395214 H\n0.083152 0.362633 0.863697 H\n0.403239 0.861903 0.040195 H\n0.223218 0.504998 0.859800 H\n0.264116 0.004965 0.036212 H\n0.335115 0.934016 0.526048 H\n0.022576 0.758701 0.021377 H\n0.416848 0.862633 0.863697 H\n0.664885 0.065984 0.026048 H\n0.363159 0.102859 0.458650 H\n0.825808 0.567370 0.895214 H\n0.070904 0.531244 0.107465 H\n0.312558 0.230206 0.949842 H\n0.916848 0.637367 0.363697 H\n0.276782 0.004998 0.859800 H\n0.136841 0.602859 0.458650 H\n0.835115 0.565984 0.026048 H\n0.174192 0.432630 0.395214 H\n0.723218 0.995002 0.359800 H\n0.512188 0.739636 0.390598 H\n0.522576 0.741299 0.521377 H\n0.570904 0.968756 0.607465 H\n0.549103 0.967233 0.299514 H\n0.812558 0.269794 0.449842 H\n0.187442 0.730206 0.949842 H\n0.477424 0.258701 0.021377 H\n0.067926 0.711821 0.953936 C\n0.382801 0.981304 0.041259 C\n0.395646 0.981790 0.862266 C\n0.120861 0.482861 0.458881 C\n0.342231 0.639716 0.232785 C\n0.604354 0.018210 0.362266 C\n0.432074 0.211821 0.953936 C\n0.617199 0.018696 0.541259 C\n0.870435 0.812299 0.195143 C\n0.932074 0.288179 0.453936 C\n0.882801 0.518696 0.541259 C\n0.842231 0.860284 0.732785 C\n0.879139 0.517139 0.958881 C\n0.629565 0.312299 0.195143 C\n0.104354 0.481790 0.862266 C\n0.370435 0.687701 0.695143 C\n0.620861 0.017139 0.958881 C\n0.129565 0.187701 0.695143 C\n0.567926 0.788179 0.453936 C\n0.117199 0.481304 0.041259 C\n0.379139 0.982861 0.458881 C\n0.657769 0.360284 0.732785 C\n0.157769 0.139716 0.232785 C\n0.895646 0.518210 0.362266 C\n0.238166 0.240346 0.246265 N\n0.258039 0.741831 0.671185 N\n0.761834 0.759654 0.746265 N\n0.457992 0.048129 0.954050 N\n0.738166 0.259654 0.746265 N\n0.758039 0.758169 0.171185 N\n0.042008 0.548129 0.954050 N\n0.542008 0.951871 0.454050 N\n0.261834 0.740346 0.246265 N\n0.741961 0.258169 0.171185 N\n0.957992 0.451871 0.454050 N\n0.241961 0.241831 0.671185 N\n0.503849 0.398531 0.456438 Cl\n0.003849 0.101469 0.956438 Cl\n0.996151 0.898531 0.456438 Cl\n0.496151 0.601469 0.956438 Cl\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Ag",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-H-N",
"density": 2.239614795293155,
"density_atomic": 0.08577668816400251,
"volume": 1119.18520118719,
"volume_molar": 7.0207196021439335,
"formula_full": "Ag8 H48 C24 N12 Cl4",
"formula_reduced": "Ag2H12C6N3Cl",
"formula_anonymous": "AB2C3D6E12",
"energy": -525.9351143,
"energy_per_atom": -5.478490773958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -519.1471143,
"band_gap": 3.4426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.808000Z",
"spacegroup": 33
}
]
}