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{
"count": 146323,
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"results": [
{
"id": "mp-1177221",
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"structure_string": "Li4 V3 Fe3 W2 O16\n1.0\n6.001990 0.000000 0.000000\n-2.990109 5.257439 0.000000\n-0.024935 -0.026903 9.788849\nLi V Fe W O\n4 3 3 2 16\ndirect\n0.332209 0.663328 0.901944 Li\n0.005529 0.001671 0.990589 Li\n0.997582 0.000743 0.488458 Li\n0.665305 0.327804 0.405293 Li\n0.183397 0.348614 0.217941 V\n0.827781 0.169730 0.714564 V\n0.340124 0.166849 0.714232 V\n0.666127 0.835574 0.209822 Fe\n0.169468 0.837192 0.208934 Fe\n0.826947 0.654527 0.716645 Fe\n0.330872 0.666817 0.486170 W\n0.674585 0.342175 0.988940 W\n0.651478 0.815917 0.591933 O\n0.478627 0.952263 0.365142 O\n0.317461 0.638099 0.112733 O\n0.013035 0.031216 0.301706 O\n0.996793 0.995291 0.800084 O\n0.163219 0.817845 0.590547 O\n0.465415 0.501941 0.354787 O\n0.040420 0.505323 0.355153 O\n0.832007 0.672243 0.083687 O\n0.171224 0.339998 0.593748 O\n0.965171 0.482223 0.839979 O\n0.521673 0.478169 0.844691 O\n0.665887 0.333969 0.608398 O\n0.842953 0.191930 0.087871 O\n0.515733 0.037789 0.841246 O\n0.339275 0.190756 0.092600 O\n",
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"formula_full": "Li4 V3 Fe3 W2 O16",
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"spacegroup": 1
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{
"id": "mp-1043372",
"created_at": "2022-09-04T14:42:20.958982Z",
"structure_string": "Mg4 Ti4 Si16 O40\n1.0\n7.337546 0.000000 0.000000\n0.000000 7.337546 0.000000\n0.000000 0.000000 15.020545\nMg Ti Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.570295 Ti\n0.000000 0.500000 0.929705 Ti\n0.000000 0.500000 0.429705 Ti\n0.500000 0.000000 0.070295 Ti\n0.159319 0.240338 0.645957 Si\n0.840681 0.759662 0.645957 Si\n0.240338 0.159319 0.854043 Si\n0.740338 0.340681 0.645957 Si\n0.259662 0.659319 0.645957 Si\n0.340681 0.740338 0.854043 Si\n0.659319 0.259662 0.854043 Si\n0.759662 0.840681 0.854043 Si\n0.340681 0.259662 0.354043 Si\n0.659319 0.740338 0.354043 Si\n0.259662 0.340681 0.145957 Si\n0.759662 0.159319 0.354043 Si\n0.240338 0.840681 0.354043 Si\n0.159319 0.759662 0.145957 Si\n0.840681 0.240338 0.145957 Si\n0.740338 0.659319 0.145957 Si\n0.229599 0.088209 0.575344 O\n0.770401 0.911791 0.575344 O\n0.088209 0.229599 0.924656 O\n0.588209 0.270401 0.575344 O\n0.411791 0.729599 0.575344 O\n0.270401 0.588209 0.924656 O\n0.729599 0.411791 0.924656 O\n0.911791 0.770401 0.924656 O\n0.270401 0.411791 0.424656 O\n0.729599 0.588209 0.424656 O\n0.411791 0.270401 0.075344 O\n0.911791 0.229599 0.424656 O\n0.088209 0.770401 0.424656 O\n0.229599 0.911791 0.075344 O\n0.770401 0.088209 0.075344 O\n0.250204 0.060497 0.373642 O\n0.588209 0.729599 0.075344 O\n0.750204 0.560497 0.626358 O\n0.439503 0.249796 0.873642 O\n0.939503 0.250204 0.626358 O\n0.060497 0.749796 0.626358 O\n0.250204 0.939503 0.873642 O\n0.749796 0.060497 0.873642 O\n0.560497 0.750204 0.873642 O\n0.690454 0.690454 0.250000 O\n0.809546 0.190454 0.250000 O\n0.190454 0.809546 0.250000 O\n0.309546 0.309546 0.250000 O\n0.809546 0.809546 0.750000 O\n0.690454 0.309546 0.750000 O\n0.309546 0.690454 0.750000 O\n0.190454 0.190454 0.750000 O\n0.939503 0.749796 0.126358 O\n0.750204 0.439503 0.126358 O\n0.249796 0.560497 0.126358 O\n0.439503 0.750204 0.373642 O\n0.560497 0.249796 0.373642 O\n0.060497 0.250204 0.126358 O\n0.749796 0.939503 0.373642 O\n0.249796 0.439503 0.626358 O\n",
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],
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"volume": 808.699853729592,
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"formula_full": "Mg4 Ti4 Si16 O40",
"formula_reduced": "MgTi(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -517.93758429,
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"updated_at": "2021-11-28T01:35:44.748000Z",
"spacegroup": 130
},
{
"id": "mp-1520844",
"created_at": "2022-09-04T14:40:42.953547Z",
"structure_string": "K1 Ca1 Y1 W1 O6\n1.0\n0.000000 -4.174876 -4.174876\n4.174876 -0.000000 -4.174876\n4.174876 -4.174876 0.000000\nK Ca Y W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 W\n0.766741 0.233259 0.233259 O\n0.233259 0.766741 0.766741 O\n0.766741 0.233259 0.766741 O\n0.233259 0.766741 0.233259 O\n0.766741 0.766741 0.233259 O\n0.233259 0.233259 0.766741 O\n",
"nsites": 10,
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"elements": [
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"W",
"O"
],
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"density": 5.110782604574538,
"density_atomic": 0.06871305564179794,
"volume": 145.532750750165,
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"formula_full": "K1 Ca1 Y1 W1 O6",
"formula_reduced": "KCaYWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.92747528000001,
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"updated_at": "2021-11-28T01:35:07.590000Z",
"spacegroup": 216
},
{
"id": "mp-1222893",
"created_at": "2022-09-04T14:47:28.372842Z",
"structure_string": "La2 Mn4 Bi2 O12\n1.0\n0.000030 -0.000084 5.549875\n5.914170 0.000001 0.000030\n0.000001 7.723549 -0.000128\nLa Mn Bi O\n2 4 2 12\ndirect\n0.487629 0.438820 0.750013 La\n0.012382 0.938850 0.749986 La\n0.001587 0.499737 0.001608 Mn\n0.498405 0.999706 0.498410 Mn\n0.001571 0.499743 0.498395 Mn\n0.498400 0.999710 0.001592 Mn\n0.511728 0.567794 0.249988 Bi\n0.988267 0.067834 0.250011 Bi\n0.283710 0.685608 0.544467 O\n0.216295 0.185608 0.955529 O\n0.713729 0.316748 0.045716 O\n0.786280 0.816740 0.454277 O\n0.713763 0.316787 0.454278 O\n0.786253 0.816780 0.045727 O\n0.283774 0.685656 0.955545 O\n0.216220 0.185659 0.544453 O\n0.401008 0.967959 0.250031 O\n0.098990 0.467961 0.249972 O\n0.586149 0.021147 0.749957 O\n0.913862 0.521157 0.750045 O\n",
"nsites": 20,
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"elements": [
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"Bi",
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],
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"density": 7.254466462291539,
"density_atomic": 0.07889256640697273,
"volume": 253.50930906251196,
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"formula_full": "La2 Mn4 Bi2 O12",
"formula_reduced": "LaMn2BiO6",
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"energy": -161.85489343,
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"updated_at": "2021-11-28T01:38:15.303000Z",
"spacegroup": 26
},
{
"id": "mp-1197243",
"created_at": "2022-09-04T14:42:17.567290Z",
"structure_string": "U8 Ti4 S20\n1.0\n7.137116 0.000000 0.000000\n0.000000 7.684478 0.000000\n0.000000 0.000000 11.148449\nU Ti S\n8 4 20\ndirect\n0.531007 0.497803 0.320281 U\n0.968993 0.002197 0.820281 U\n0.468993 0.997803 0.679719 U\n0.031007 0.502197 0.179719 U\n0.468993 0.502197 0.679719 U\n0.031007 0.997803 0.179719 U\n0.531007 0.002197 0.320281 U\n0.968993 0.497803 0.820281 U\n0.079181 0.750000 0.495086 Ti\n0.420819 0.750000 0.995086 Ti\n0.920819 0.250000 0.504914 Ti\n0.579181 0.250000 0.004914 Ti\n0.835467 0.964053 0.585750 S\n0.664533 0.535947 0.085750 S\n0.164533 0.464053 0.414250 S\n0.335467 0.035947 0.914250 S\n0.164533 0.035947 0.414250 S\n0.335467 0.464053 0.914250 S\n0.835467 0.535947 0.585750 S\n0.664533 0.964053 0.085750 S\n0.838758 0.750000 0.318267 S\n0.661242 0.750000 0.818267 S\n0.161242 0.250000 0.681733 S\n0.338758 0.250000 0.181733 S\n0.452261 0.750000 0.496162 S\n0.047739 0.750000 0.996162 S\n0.547739 0.250000 0.503838 S\n0.952261 0.250000 0.003838 S\n0.182721 0.750000 0.706842 S\n0.317279 0.750000 0.206842 S\n0.817279 0.250000 0.293158 S\n0.682721 0.250000 0.793158 S\n",
"nsites": 32,
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"elements": [
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"Ti",
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],
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"density": 7.4331381091907645,
"density_atomic": 0.05233574368792534,
"volume": 611.4368067608618,
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"formula_full": "U8 Ti4 S20",
"formula_reduced": "U2TiS5",
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"spacegroup": 62
},
{
"id": "mp-1077252",
"created_at": "2022-09-04T14:39:37.293622Z",
"structure_string": "Cr4 Ni2\n1.0\n0.000000 3.281508 3.281508\n3.281508 0.000000 3.281508\n3.281508 3.281508 0.000000\nCr Ni\n4 2\ndirect\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.625000 0.625000 Cr\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Ni\n",
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{
"id": "mp-1192272",
"created_at": "2022-09-04T14:41:16.014069Z",
"structure_string": "Tb4 C4 O16\n1.0\n4.894011 0.000000 0.000000\n0.000000 7.169416 0.000000\n0.000000 0.000000 8.778244\nTb C O\n4 4 16\ndirect\n0.028003 0.878144 0.340031 Tb\n0.471997 0.121856 0.840031 Tb\n0.971997 0.378144 0.159969 Tb\n0.528003 0.621856 0.659969 Tb\n0.007184 0.951542 0.675063 C\n0.492816 0.048458 0.175063 C\n0.992816 0.451542 0.824937 C\n0.507184 0.548458 0.324937 C\n0.963747 0.692001 0.140065 O\n0.536253 0.307999 0.640065 O\n0.036253 0.192001 0.359935 O\n0.463747 0.807999 0.859935 O\n0.541788 0.950522 0.293511 O\n0.958212 0.049478 0.793511 O\n0.458212 0.450522 0.206489 O\n0.041788 0.549478 0.706489 O\n0.762695 0.575984 0.365736 O\n0.737305 0.424016 0.865736 O\n0.237305 0.075984 0.134264 O\n0.262695 0.924016 0.634264 O\n0.318599 0.617008 0.412099 O\n0.181401 0.382992 0.912099 O\n0.681401 0.117008 0.087901 O\n0.818599 0.882992 0.587901 O\n",
"nsites": 24,
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],
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"formula_full": "Tb4 C4 O16",
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"updated_at": "2021-11-28T01:35:18.347000Z",
"spacegroup": 19
},
{
"id": "mp-1042331",
"created_at": "2022-09-04T14:45:56.150422Z",
"structure_string": "Mn8 Si16 O48\n1.0\n5.071813 0.000000 0.000000\n0.000000 10.359534 0.000000\n0.000000 0.000000 19.294843\nMn Si O\n8 16 48\ndirect\n0.439193 0.549885 0.373648 Mn\n0.560807 0.450115 0.626352 Mn\n0.939193 0.450115 0.126352 Mn\n0.060807 0.549885 0.873648 Mn\n0.439193 0.049885 0.126352 Mn\n0.560807 0.950115 0.873648 Mn\n0.939193 0.950115 0.373648 Mn\n0.060807 0.049885 0.626352 Mn\n0.624915 0.164913 0.276292 Si\n0.775365 0.333283 0.974381 Si\n0.724635 0.333283 0.474381 Si\n0.875085 0.664913 0.723708 Si\n0.124915 0.835087 0.223708 Si\n0.375085 0.335087 0.776292 Si\n0.275365 0.166717 0.974381 Si\n0.775365 0.833283 0.525619 Si\n0.724635 0.833283 0.025619 Si\n0.875085 0.164913 0.776292 Si\n0.375085 0.835087 0.723708 Si\n0.624915 0.664913 0.223708 Si\n0.224635 0.666717 0.025619 Si\n0.124915 0.335087 0.276292 Si\n0.224635 0.166717 0.474381 Si\n0.275365 0.666717 0.525619 Si\n0.796075 0.036771 0.820501 O\n0.337576 0.540420 0.572323 O\n0.203925 0.963229 0.179499 O\n0.779573 0.862247 0.441890 O\n0.279573 0.637753 0.441890 O\n0.977008 0.714989 0.543736 O\n0.874783 0.132310 0.692655 O\n0.125217 0.367690 0.192655 O\n0.779573 0.362247 0.058110 O\n0.874783 0.632310 0.807345 O\n0.296075 0.963229 0.679499 O\n0.720427 0.862247 0.941890 O\n0.662424 0.459580 0.427677 O\n0.374783 0.367690 0.692655 O\n0.703925 0.536771 0.179499 O\n0.337576 0.040420 0.927677 O\n0.296075 0.463229 0.820501 O\n0.169830 0.217938 0.794354 O\n0.330170 0.217938 0.294354 O\n0.522992 0.214989 0.456264 O\n0.720427 0.362247 0.558110 O\n0.625217 0.132310 0.192655 O\n0.837576 0.959580 0.572323 O\n0.169830 0.717938 0.705646 O\n0.220427 0.637753 0.941890 O\n0.625217 0.632310 0.307345 O\n0.662424 0.959580 0.072323 O\n0.279573 0.137753 0.058110 O\n0.162424 0.040420 0.427677 O\n0.669830 0.282062 0.794354 O\n0.203925 0.463229 0.320501 O\n0.830170 0.282062 0.294354 O\n0.830170 0.782062 0.205646 O\n0.837576 0.459580 0.927677 O\n0.220427 0.137753 0.558110 O\n0.162424 0.540420 0.072323 O\n0.330170 0.717938 0.205646 O\n0.022992 0.285011 0.456264 O\n0.477008 0.285011 0.956264 O\n0.669830 0.782062 0.705646 O\n0.477008 0.785011 0.543736 O\n0.522992 0.714989 0.043736 O\n0.022992 0.785011 0.043736 O\n0.374783 0.867690 0.807345 O\n0.703925 0.036771 0.320501 O\n0.977008 0.214989 0.956264 O\n0.125217 0.867690 0.307345 O\n0.796075 0.536771 0.679499 O\n",
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"formula_full": "Mn8 Si16 O48",
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"energy": -582.6622025900001,
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"spacegroup": 61
},
{
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{
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{
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{
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