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{
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"results": [
{
"id": "mp-686499",
"created_at": "2022-09-04T14:45:13.767069Z",
"structure_string": "Ba32 Sb7 Pb25 O96\n1.0\n8.670677 0.000160 0.001102\n0.001262 15.489139 7.746293\n0.002461 -0.014184 19.394129\nBa Sb Pb O\n32 7 25 96\ndirect\n0.250062 0.061859 0.125622 Ba\n0.248570 0.563414 0.123496 Ba\n0.249380 0.312410 0.624905 Ba\n0.248732 0.811469 0.626223 Ba\n0.249138 0.314548 0.124271 Ba\n0.249222 0.063036 0.624704 Ba\n0.249784 0.438735 0.374498 Ba\n0.251140 0.187732 0.375270 Ba\n0.251572 0.812771 0.125310 Ba\n0.247957 0.561459 0.625516 Ba\n0.250179 0.938007 0.375584 Ba\n0.250570 0.186599 0.876711 Ba\n0.248984 0.687995 0.375326 Ba\n0.250922 0.686977 0.875545 Ba\n0.252224 0.436625 0.874980 Ba\n0.249025 0.937214 0.875482 Ba\n0.750363 0.062447 0.125558 Ba\n0.751030 0.314065 0.124246 Ba\n0.750757 0.062862 0.625357 Ba\n0.749591 0.563825 0.124812 Ba\n0.750428 0.312980 0.624311 Ba\n0.751178 0.813409 0.124169 Ba\n0.751497 0.437829 0.375152 Ba\n0.750379 0.186777 0.875312 Ba\n0.751304 0.562091 0.625419 Ba\n0.750603 0.937147 0.375942 Ba\n0.749073 0.812425 0.625802 Ba\n0.749113 0.687045 0.875835 Ba\n0.750616 0.188428 0.373879 Ba\n0.750272 0.686777 0.375387 Ba\n0.752914 0.436692 0.876144 Ba\n0.747561 0.937747 0.875315 Ba\n0.000613 0.999445 0.000285 Sb\n0.500109 0.124869 0.250503 Sb\n0.499407 0.875249 0.749628 Sb\n0.000765 0.499909 0.000051 Sb\n0.000411 0.251503 0.500008 Sb\n0.000491 0.500046 0.500041 Sb\n-0.000020 0.748483 0.500571 Sb\n0.999123 0.874490 0.750373 Pb\n0.500616 0.625475 0.249743 Pb\n0.499829 0.374286 0.750522 Pb\n0.500525 0.249013 0.002227 Pb\n0.500007 0.373874 0.249944 Pb\n0.500749 0.876568 0.250624 Pb\n0.500150 -0.000056 0.000234 Pb\n0.498708 0.123174 0.750026 Pb\n0.500118 0.751033 0.998324 Pb\n0.500264 0.500173 0.000094 Pb\n0.500498 0.250664 0.499833 Pb\n0.499617 0.500203 0.499896 Pb\n0.500846 0.626071 0.750127 Pb\n0.499440 0.000237 0.500299 Pb\n0.500225 0.749614 0.500432 Pb\n0.000274 0.125392 0.250098 Pb\n0.000475 0.249750 0.000161 Pb\n-0.000046 0.375288 0.250002 Pb\n0.999839 0.749852 -0.000090 Pb\n0.000722 0.624714 0.250893 Pb\n0.999276 0.124218 0.750440 Pb\n0.999496 0.374997 0.748883 Pb\n0.000593 0.875186 0.250071 Pb\n0.000641 0.624490 0.750707 Pb\n0.999313 0.000199 0.500139 Pb\n0.002783 0.116459 0.001142 O\n0.999797 0.383032 0.999046 O\n0.999117 0.881455 0.001107 O\n0.000424 0.940818 0.117505 O\n0.000953 0.058033 0.882888 O\n0.999703 0.806319 0.383969 O\n0.249346 0.250886 0.000580 O\n0.249214 0.750542 0.996435 O\n0.249387 0.001231 0.499569 O\n0.231938 0.501018 0.499721 O\n0.248627 0.373127 0.249755 O\n0.247567 0.122077 0.748627 O\n0.249234 0.877156 0.250524 O\n0.249391 0.625955 0.748722 O\n0.265378 0.125467 0.251146 O\n0.247925 0.623208 0.251040 O\n0.246846 0.376663 0.748783 O\n0.264814 0.872723 0.751457 O\n0.235444 0.997878 0.000282 O\n0.235458 0.499350 0.000739 O\n0.233983 0.251002 0.501783 O\n0.233623 0.747539 0.499552 O\n0.501928 0.243048 0.248669 O\n0.500074 0.067521 0.367899 O\n0.496649 0.992520 0.749897 O\n0.501243 0.375394 0.000812 O\n0.498012 0.749651 0.252597 O\n0.497599 0.124433 0.000041 O\n0.499617 0.125834 0.499226 O\n0.499734 0.310502 0.375876 O\n0.501609 0.561191 0.376909 O\n0.499167 0.311399 0.876358 O\n0.500799 0.181635 0.132878 O\n0.499817 0.375557 0.499113 O\n0.499428 0.625258 0.998894 O\n0.500378 0.500341 0.749429 O\n0.503459 0.875895 0.999363 O\n0.504375 0.814538 0.376622 O\n0.496147 0.059531 0.875943 O\n0.501505 0.499353 0.250989 O\n0.499664 0.248634 0.750739 O\n0.499906 0.689573 0.124137 O\n0.500957 0.625653 0.498772 O\n0.498304 0.874844 0.501028 O\n0.497039 0.006909 0.251491 O\n0.502977 0.816319 0.867199 O\n0.496050 0.437167 0.622828 O\n0.500671 0.939052 0.124587 O\n0.499562 0.564157 0.875921 O\n0.500792 0.758306 0.748632 O\n0.498085 0.935387 0.632321 O\n0.499125 0.437876 0.124221 O\n0.502126 0.188013 0.623892 O\n0.502778 0.688711 0.624156 O\n0.765661 0.000884 0.999241 O\n0.765968 0.500033 0.000443 O\n0.766958 0.253537 0.499797 O\n0.766827 0.747065 0.500757 O\n0.734603 0.122445 0.250753 O\n0.752036 0.376551 0.746305 O\n0.753485 0.625638 0.251637 O\n0.734156 0.875973 0.748640 O\n0.751121 0.371984 0.250979 O\n0.750305 0.121633 0.751279 O\n0.752220 0.876606 0.248792 O\n0.752056 0.627196 0.750983 O\n0.751409 0.250167 0.001925 O\n0.750800 0.748754 0.999449 O\n0.768914 0.499636 0.499779 O\n0.749125 0.998225 0.500394 O\n0.000751 0.189038 0.125047 O\n0.998509 0.062439 0.375532 O\n0.998516 0.134376 0.498316 O\n0.996089 0.249565 0.251240 O\n0.001794 0.440061 0.117510 O\n0.002897 0.312041 0.383771 O\n0.996650 0.498195 0.252348 O\n0.002006 0.375579 0.500337 O\n0.001386 0.616825 0.000433 O\n-0.000023 0.686381 0.123563 O\n0.001047 0.558127 0.384514 O\n0.999354 0.623678 0.501074 O\n0.004714 0.749792 0.252122 O\n0.996994 0.999349 0.749661 O\n0.998350 0.192188 0.616534 O\n0.000641 0.249928 0.747491 O\n0.000278 0.441444 0.615425 O\n0.996148 0.309969 0.876245 O\n0.997534 0.501402 0.747807 O\n0.001429 0.688921 0.616889 O\n0.002413 0.558537 0.882819 O\n0.001135 0.000085 0.250819 O\n0.003008 0.751125 0.747874 O\n0.000243 0.866251 0.500991 O\n0.996453 0.810453 0.875321 O\n0.999900 0.938552 0.624678 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Sb",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Sb",
"density": 7.623771853348644,
"density_atomic": 0.061405971453273554,
"volume": 2605.6097837610287,
"volume_molar": 9.807093052151298,
"formula_full": "Ba32 Sb7 Pb25 O96",
"formula_reduced": "Ba32Sb7Pb25O96",
"formula_anonymous": "A7B25C32D96",
"energy": -1014.0917018,
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"band_gap": 0.0,
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"total_magnetization": 3.7e-06,
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"updated_at": "2021-11-28T01:36:52.322000Z",
"spacegroup": 65
},
{
"id": "mp-755488",
"created_at": "2022-09-04T14:44:50.489596Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n8.067418 0.000000 0.000000\n0.000000 5.774524 0.000000\n0.000000 0.038846 5.795113\nSr Ta N O\n4 4 4 8\ndirect\n0.753005 0.995670 0.995143 Sr\n0.751123 0.494554 0.494283 Sr\n0.251123 0.505446 0.505717 Sr\n0.253005 0.004330 0.004857 Sr\n0.501505 0.995833 0.516421 Ta\n0.001505 0.004167 0.483579 Ta\n0.002029 0.504635 0.016433 Ta\n0.502029 0.495365 0.983567 Ta\n0.999982 0.763607 0.233773 N\n0.525437 0.736573 0.733711 N\n0.025437 0.263427 0.266289 N\n0.499982 0.236393 0.766227 N\n0.498389 0.777267 0.228556 O\n0.749098 0.474367 0.030736 O\n0.249274 0.970543 0.526759 O\n0.970157 0.723304 0.729491 O\n0.470157 0.276696 0.270509 O\n0.249098 0.525633 0.969264 O\n0.749274 0.029457 0.473241 O\n0.998389 0.222733 0.771444 O\n",
"nsites": 20,
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"elements": [
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"N",
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],
"chemical_system": "N-O-Sr-Ta",
"density": 7.7395979031562945,
"density_atomic": 0.07408279113559307,
"volume": 269.9682300494615,
"volume_molar": 8.128933410429594,
"formula_full": "Sr4 Ta4 N4 O8",
"formula_reduced": "SrTaNO2",
"formula_anonymous": "ABCD2",
"energy": -182.04853072,
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"updated_at": "2021-11-28T01:36:42.143000Z",
"spacegroup": 4
},
{
"id": "mp-1180837",
"created_at": "2022-09-04T14:44:08.906097Z",
"structure_string": "K1 C1 N1\n1.0\n3.978961 1.920438 2.181895\n1.509314 4.812149 3.341589\n1.436816 3.055269 5.020151\nK C N\n1 1 1\ndirect\n0.031873 0.002291 0.002291 K\n0.991382 0.741282 0.741282 C\n0.112744 0.257427 0.257427 N\n",
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"elements": [
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"C",
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],
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"density": 2.395136684560815,
"density_atomic": 0.066453329652524,
"volume": 45.14446477981793,
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"formula_full": "K1 C1 N1",
"formula_reduced": "KCN",
"formula_anonymous": "ABC",
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"total_magnetization": 3.7e-06,
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"updated_at": "2021-11-28T01:36:35.853000Z",
"spacegroup": 8
},
{
"id": "mp-1235849",
"created_at": "2022-09-04T14:47:42.145846Z",
"structure_string": "Li1 Pr2 Zn2 P2 O2\n1.0\n3.966921 -0.072075 9.653908\n1.847645 3.511106 9.653908\n-0.121860 -0.072075 10.436453\nLi Pr Zn P O\n1 2 2 2 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.617948 0.617948 0.617948 Pr\n0.382052 0.382052 0.382052 Pr\n0.202791 0.202791 0.202791 Zn\n0.797209 0.797209 0.797209 Zn\n0.117066 0.117066 0.117066 P\n0.882934 0.882934 0.882934 P\n0.695559 0.695559 0.695559 O\n0.304441 0.304441 0.304441 O\n",
"nsites": 9,
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"elements": [
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"Zn",
"P",
"O"
],
"chemical_system": "Li-O-P-Pr-Zn",
"density": 5.593755578649202,
"density_atomic": 0.05903900197584243,
"volume": 152.44160129404997,
"volume_molar": 10.200275340806302,
"formula_full": "Li1 Pr2 Zn2 P2 O2",
"formula_reduced": "LiPr2Zn2(PO)2",
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"energy": -50.19926182,
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"spacegroup": 166
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{
"id": "mp-1175979",
"created_at": "2022-09-04T14:39:23.207803Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.129949 0.000000 0.000000\n2.394358 7.312153 0.000000\n0.828262 0.787902 7.708611\nLi Mn Co O\n9 2 5 16\ndirect\n0.502259 0.939885 0.192958 Li\n0.500523 0.557144 0.324624 Li\n0.507334 0.807198 0.564727 Li\n0.499529 0.447996 0.671579 Li\n0.501198 0.686005 0.934560 Li\n0.496886 0.313352 0.062912 Li\n0.492947 0.188003 0.439356 Li\n0.497121 0.062216 0.810091 Li\n0.000877 0.502533 0.496785 Li\n0.995342 0.000891 0.002934 Mn\n0.003823 0.623216 0.126186 Mn\n0.991682 0.257555 0.259350 Co\n0.004535 0.868459 0.380078 Co\n0.997103 0.126215 0.622956 Co\n0.004028 0.739286 0.742707 Co\n0.003437 0.374764 0.866249 Co\n0.217773 0.153997 0.036057 O\n0.223282 0.788157 0.146566 O\n0.229990 0.034210 0.403740 O\n0.243295 0.669467 0.533558 O\n0.217523 0.910307 0.794616 O\n0.229008 0.536884 0.914503 O\n0.230933 0.420558 0.263898 O\n0.226571 0.274606 0.667811 O\n0.780549 0.720691 0.329015 O\n0.764092 0.329879 0.460178 O\n0.767018 0.596900 0.727787 O\n0.770215 0.203787 0.854370 O\n0.778336 0.474352 0.089931 O\n0.771685 0.088231 0.207558 O\n0.771125 0.965448 0.594568 O\n0.779982 0.837812 0.977791 O\n",
"nsites": 32,
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],
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"density": 4.151966366377502,
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"volume": 289.1574911501523,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -206.46214481,
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"updated_at": "2021-11-28T01:34:35.416000Z",
"spacegroup": 1
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{
"id": "mp-1219203",
"created_at": "2022-09-04T14:39:41.972295Z",
"structure_string": "Si3 P3 Rh1\n1.0\n4.920998 0.000000 0.000000\n-0.435443 4.920095 0.000000\n-1.723177 -1.944944 4.889430\nSi P Rh\n3 3 1\ndirect\n0.584951 0.601210 0.363122 Si\n0.403335 0.411204 0.634805 Si\n0.713285 0.159043 0.159400 Si\n0.838723 0.292215 0.843135 P\n0.150517 0.707099 0.147194 P\n0.293271 0.841763 0.852651 P\n0.001517 0.001866 0.499693 Rh\n",
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"elements": [
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"P",
"Rh"
],
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"density": 3.928722739988657,
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"volume": 118.38179201875765,
"volume_molar": 10.184454499400045,
"formula_full": "Si3 P3 Rh1",
"formula_reduced": "Si3P3Rh",
"formula_anonymous": "AB3C3",
"energy": -42.22534065,
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"spacegroup": 1
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{
"id": "mp-1185854",
"created_at": "2022-09-04T14:39:36.992388Z",
"structure_string": "Mg2 Au4\n1.0\n1.539480 5.128738 0.000000\n-1.539480 5.128738 0.000000\n0.000000 2.684129 6.893903\nMg Au\n2 4\ndirect\n0.018492 0.018492 0.731791 Mg\n0.981508 0.981508 0.268209 Mg\n0.650035 0.650035 0.944230 Au\n0.349965 0.349965 0.055770 Au\n0.664784 0.664784 0.399964 Au\n0.335216 0.335216 0.600036 Au\n",
"nsites": 6,
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"volume": 108.86285733281933,
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"formula_full": "Mg2 Au4",
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{
"id": "mp-961732",
"created_at": "2022-09-04T14:39:10.188658Z",
"structure_string": "Hf1 Ni1 Pb1\n1.0\n0.000000 3.132006 3.132006\n3.132006 0.000000 3.132006\n3.132006 3.132006 0.000000\nHf Ni Pb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ni\n0.250000 0.250000 0.250000 Pb\n",
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"volume": 61.44658507594052,
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"formula_full": "Hf1 Ni1 Pb1",
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{
"id": "mp-1184223",
"created_at": "2022-09-04T14:40:11.203855Z",
"structure_string": "Er1 Sc1 Ru2\n1.0\n0.000000 3.292600 3.292600\n3.292600 0.000000 3.292600\n3.292600 3.292600 0.000000\nEr Sc Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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