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{
"id": "mp-753267",
"created_at": "2022-09-04T14:47:08.708131Z",
"structure_string": "Na2 V6 O13\n1.0\n1.892561 6.059162 0.000000\n-1.892561 6.059162 0.000000\n0.000000 1.820012 10.801193\nNa V O\n2 6 13\ndirect\n0.947379 0.947379 0.662522 Na\n0.052621 0.052621 0.337478 Na\n0.350934 0.350934 0.457195 V\n0.408677 0.408677 0.106627 V\n0.286832 0.286832 0.867539 V\n0.713168 0.713168 0.132461 V\n0.591323 0.591323 0.893373 V\n0.649066 0.649066 0.542805 V\n0.392382 0.392382 0.299909 O\n0.431257 0.431257 0.925651 O\n0.882805 0.882805 0.120511 O\n0.333200 0.333200 0.715298 O\n0.181770 0.181770 0.499749 O\n0.243898 0.243898 0.091961 O\n0.756102 0.756102 0.908039 O\n0.818230 0.818230 0.500251 O\n0.666800 0.666800 0.284702 O\n0.117195 0.117195 0.879489 O\n0.568743 0.568743 0.074349 O\n0.607618 0.607618 0.700091 O\n0.500000 0.500000 0.500000 O\n",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:47:02.927463Z",
"structure_string": "Ta4 Cr2 O12\n1.0\n4.836733 0.004804 0.030094\n0.004784 4.836766 0.030157\n0.057291 0.057411 9.236891\nTa Cr O\n4 2 12\ndirect\n0.497568 0.497589 0.167399 Ta\n0.004464 0.004412 0.671496 Ta\n0.502443 0.502422 0.832595 Ta\n0.995558 0.995588 0.328494 Ta\n0.499929 0.499925 0.500100 Cr\n0.999915 0.000011 0.999973 Cr\n0.282492 0.282471 0.311777 O\n0.213560 0.800839 0.824169 O\n0.800858 0.213549 0.824165 O\n0.786475 0.199159 0.175815 O\n0.199160 0.786479 0.175811 O\n0.696716 0.696694 0.322740 O\n0.303301 0.303309 0.677271 O\n0.717512 0.717530 0.688204 O\n0.311838 0.311841 0.999087 O\n0.186167 0.813850 0.500000 O\n0.813862 0.186161 0.499989 O\n0.688182 0.688171 0.000915 O\n",
"nsites": 18,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-O-Ta",
"density": 7.8370944513807075,
"density_atomic": 0.08330546256692711,
"volume": 216.07226519556156,
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"formula_full": "Ta4 Cr2 O12",
"formula_reduced": "Ta2CrO6",
"formula_anonymous": "AB2C6",
"energy": -180.5100633,
"energy_per_atom": -10.02833685,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.541000Z",
"spacegroup": 12
},
{
"id": "mp-720995",
"created_at": "2022-09-04T14:47:02.965287Z",
"structure_string": "Sr8 C8 N12\n1.0\n5.095327 -8.825366 0.000000\n5.095327 8.825366 0.000000\n0.000000 0.000000 6.931902\nSr C N\n8 8 12\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.197924 0.802076 0.250000 Sr\n0.197924 0.395848 0.250000 Sr\n0.604152 0.802076 0.250000 Sr\n0.802076 0.197924 0.750000 Sr\n0.802076 0.604152 0.750000 Sr\n0.395848 0.197924 0.750000 Sr\n0.500000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.500000 0.000000 0.000000 C\n0.000000 0.500000 0.000000 C\n0.000000 0.000000 0.250000 C\n0.000000 0.000000 0.750000 C\n0.569338 0.430662 0.528958 N\n0.569338 0.138676 0.528958 N\n0.861324 0.430662 0.528958 N\n0.430662 0.569338 0.471042 N\n0.430662 0.861324 0.471042 N\n0.138676 0.569338 0.471042 N\n0.430662 0.569338 0.028958 N\n0.430662 0.861324 0.028958 N\n0.138676 0.569338 0.028958 N\n0.569338 0.430662 0.971042 N\n0.569338 0.138676 0.971042 N\n0.861324 0.430662 0.971042 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"C",
"N"
],
"chemical_system": "C-N-Sr",
"density": 2.570667559923402,
"density_atomic": 0.04491287284297402,
"volume": 623.4292804625211,
"volume_molar": 13.40849600303864,
"formula_full": "Sr8 C8 N12",
"formula_reduced": "Sr2C2N3",
"formula_anonymous": "A2B2C3",
"energy": -198.39148565,
"energy_per_atom": -7.085410201785714,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:45.839000Z",
"spacegroup": 194
},
{
"id": "mp-3412",
"created_at": "2022-09-04T14:47:02.999862Z",
"structure_string": "Eu1 Cu2 Si2\n1.0\n-2.042793 2.042793 4.974286\n2.042793 -2.042793 4.974286\n2.042793 2.042793 -4.974286\nEu Cu Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.619870 0.619870 0.000000 Si\n0.380130 0.380130 0.000000 Si\n",
"nsites": 5,
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"elements": [
"Eu",
"Cu",
"Si"
],
"chemical_system": "Cu-Eu-Si",
"density": 6.704225644366713,
"density_atomic": 0.060218584020872976,
"volume": 83.03084639563924,
"volume_molar": 10.000468888329562,
"formula_full": "Eu1 Cu2 Si2",
"formula_reduced": "Eu(CuSi)2",
"formula_anonymous": "AB2C2",
"energy": -31.48715445,
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"updated_at": "2021-11-28T01:37:48.167000Z",
"spacegroup": 139
},
{
"id": "mp-1213160",
"created_at": "2022-09-04T14:47:03.109133Z",
"structure_string": "Cs2 Yb2 W4 O16\n1.0\n5.476065 5.522315 0.000000\n-5.476065 5.522315 0.000000\n0.000000 4.788975 5.802295\nCs Yb W O\n2 2 4 16\ndirect\n0.197789 0.802211 0.750000 Cs\n0.802211 0.197789 0.250000 Cs\n0.775515 0.224485 0.750000 Yb\n0.224485 0.775515 0.250000 Yb\n0.697513 0.684313 0.787095 W\n0.302487 0.315687 0.212905 W\n0.315687 0.302487 0.712905 W\n0.684313 0.697513 0.287095 W\n0.619848 0.746333 0.563965 O\n0.380152 0.253667 0.436035 O\n0.253667 0.380152 0.936035 O\n0.746333 0.619848 0.063965 O\n0.373435 0.068467 0.867786 O\n0.626565 0.931533 0.132214 O\n0.931533 0.626565 0.632214 O\n0.068467 0.373435 0.367786 O\n0.587826 0.372911 0.967040 O\n0.412174 0.627089 0.032960 O\n0.627089 0.412174 0.532960 O\n0.372911 0.587826 0.467040 O\n0.778432 0.943266 0.701245 O\n0.221568 0.056734 0.298755 O\n0.056734 0.221568 0.798755 O\n0.943266 0.778432 0.201245 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Yb",
"W",
"O"
],
"chemical_system": "Cs-O-W-Yb",
"density": 7.586272159772143,
"density_atomic": 0.06838985302684669,
"volume": 350.9292524810473,
"volume_molar": 8.805605646843526,
"formula_full": "Cs2 Yb2 W4 O16",
"formula_reduced": "CsYb(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -193.0518638,
"energy_per_atom": -8.043827658333333,
"energy_above_hull": null,
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"energy_uncorrected": -164.3078638,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.916000Z",
"spacegroup": 15
},
{
"id": "mp-755223",
"created_at": "2022-09-04T14:47:08.734134Z",
"structure_string": "Li3 Ni4 Sn1 O8\n1.0\n0.013183 3.122699 -5.134520\n1.726600 -2.601976 -5.134520\n-5.179181 1.568606 -2.549451\nLi Ni Sn O\n3 4 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Sn\n0.485620 0.254382 0.768762 O\n0.991759 0.253320 0.754002 O\n0.499318 0.745761 0.754002 O\n0.977044 0.749254 0.772210 O\n0.022956 0.250746 0.227790 O\n0.500682 0.254239 0.245998 O\n0.008241 0.746680 0.245998 O\n0.514380 0.745618 0.231238 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.477812161691088,
"density_atomic": 0.10507836016018612,
"volume": 152.2673172250584,
"volume_molar": 5.7310951092304645,
"formula_full": "Li3 Ni4 Sn1 O8",
"formula_reduced": "Li3Ni4SnO8",
"formula_anonymous": "AB3C4D8",
"energy": -98.79887206,
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"updated_at": "2021-11-28T01:37:51.761000Z",
"spacegroup": 12
},
{
"id": "mp-1076513",
"created_at": "2022-09-04T14:47:10.558868Z",
"structure_string": "La28 Sm4 Mn28 Cu4 O80\n1.0\n-0.001452 -0.003961 11.348445\n11.733015 -0.012917 -0.001455\n-5.884059 15.868605 -5.678342\nLa Sm Mn Cu O\n28 4 28 4 80\ndirect\n0.292126 0.062070 0.110169 La\n0.298740 0.065429 0.611625 La\n0.298947 0.564947 0.613783 La\n0.799479 0.065743 0.613136 La\n0.803226 0.570428 0.106699 La\n0.800089 0.565556 0.613581 La\n0.186282 0.433479 0.386140 La\n0.181753 0.436218 0.891641 La\n0.185438 0.933492 0.384437 La\n0.184249 0.935291 0.890380 La\n0.685257 0.435273 0.385533 La\n0.685503 0.933447 0.387334 La\n0.687761 0.932494 0.893672 La\n0.046627 0.288402 0.109001 La\n0.049291 0.298994 0.613598 La\n0.048850 0.798130 0.612614 La\n0.549438 0.284100 0.108595 La\n0.548674 0.298303 0.614171 La\n0.550140 0.799372 0.110229 La\n0.549385 0.798011 0.613470 La\n0.435862 0.202099 0.386718 La\n0.439539 0.205648 0.889821 La\n0.434985 0.700097 0.384462 La\n0.444156 0.710912 0.892497 La\n0.934540 0.202163 0.385693 La\n0.936907 0.209712 0.891536 La\n0.934270 0.700544 0.384994 La\n0.931653 0.711303 0.893621 La\n0.286696 0.569900 0.108939 Sm\n0.794322 0.063198 0.108016 Sm\n0.690200 0.435216 0.892787 Sm\n0.042097 0.789249 0.107842 Sm\n0.001338 0.999754 0.499368 Mn\n0.001061 0.499998 0.499409 Mn\n0.500754 0.999370 0.499393 Mn\n0.502276 0.502029 0.002445 Mn\n0.501193 0.499926 0.499668 Mn\n0.252725 0.252417 0.002596 Mn\n0.250737 0.249872 0.499561 Mn\n0.250076 0.750431 0.000206 Mn\n0.251322 0.749597 0.499460 Mn\n0.751535 0.249363 0.000731 Mn\n0.750862 0.250008 0.499680 Mn\n0.750556 0.749384 0.499215 Mn\n0.104009 0.096283 0.249710 Mn\n0.107869 0.101888 0.751844 Mn\n0.108040 0.599145 0.250553 Mn\n0.107734 0.602010 0.752920 Mn\n0.608129 0.098395 0.251766 Mn\n0.608195 0.100921 0.751374 Mn\n0.602645 0.597377 0.243782 Mn\n0.605940 0.596743 0.749654 Mn\n0.355816 0.399988 0.246216 Mn\n0.359447 0.401932 0.753303 Mn\n0.352402 0.895790 0.246614 Mn\n0.356667 0.901202 0.748546 Mn\n0.854746 0.398052 0.246862 Mn\n0.854321 0.402048 0.749158 Mn\n0.859165 0.903190 0.250414 Mn\n0.855782 0.900968 0.749543 Mn\n0.997405 0.998980 0.001273 Cu\n0.998462 0.500213 0.000977 Cu\n0.496882 0.000520 0.999959 Cu\n0.748358 0.751054 0.001497 Cu\n0.111844 0.116702 0.475655 O\n0.112999 0.120797 0.981966 O\n0.110792 0.616526 0.474737 O\n0.114470 0.619486 0.985582 O\n0.610592 0.116000 0.474326 O\n0.612798 0.120298 0.983430 O\n0.610611 0.616324 0.474163 O\n0.615723 0.614199 0.976057 O\n0.134414 0.384871 0.021784 O\n0.135902 0.383401 0.524484 O\n0.129561 0.879568 0.023847 O\n0.136414 0.883483 0.525168 O\n0.633382 0.380374 0.019428 O\n0.635290 0.382768 0.524244 O\n0.633228 0.884365 0.020694 O\n0.635956 0.883139 0.523055 O\n0.361717 0.108677 0.476490 O\n0.365262 0.112644 0.978940 O\n0.360915 0.607217 0.473616 O\n0.363904 0.610445 0.978751 O\n0.861400 0.108233 0.474911 O\n0.864329 0.110432 0.981588 O\n0.861482 0.608610 0.474507 O\n0.860869 0.606861 0.981185 O\n0.384144 0.395767 0.025314 O\n0.385939 0.390607 0.523756 O\n0.384546 0.890575 0.020971 O\n0.387326 0.891596 0.525544 O\n0.882193 0.387466 0.015973 O\n0.886713 0.391917 0.524710 O\n0.882209 0.891286 0.024122 O\n0.884843 0.890443 0.522358 O\n0.123336 0.133385 0.153244 O\n0.101676 0.120060 0.640673 O\n0.122052 0.633847 0.151563 O\n0.101785 0.619902 0.641148 O\n0.628693 0.127179 0.152716 O\n0.602427 0.119760 0.640291 O\n0.614649 0.624565 0.140105 O\n0.601293 0.617104 0.639165 O\n0.460739 0.380344 0.357671 O\n0.473290 0.380005 0.859379 O\n0.457803 0.880007 0.358774 O\n0.470651 0.870381 0.848922 O\n0.960596 0.380233 0.358700 O\n0.967837 0.369492 0.849095 O\n0.963611 0.881629 0.360569 O\n0.970632 0.870473 0.850137 O\n0.358458 0.267723 0.140387 O\n0.353096 0.272771 0.641097 O\n0.359287 0.769950 0.139148 O\n0.351265 0.769680 0.638277 O\n0.854044 0.268328 0.138533 O\n0.849186 0.271302 0.638440 O\n0.877052 0.772149 0.151729 O\n0.850118 0.771050 0.637949 O\n0.210592 0.226520 0.361012 O\n0.217034 0.229397 0.861234 O\n0.213037 0.730346 0.361502 O\n0.217819 0.728951 0.861565 O\n0.712681 0.230360 0.361628 O\n0.712734 0.229393 0.861171 O\n0.708094 0.726140 0.357270 O\n0.717836 0.728838 0.850879 O\n0.423058 0.066646 0.250640 O\n0.421242 0.071496 0.749457 O\n0.415408 0.570436 0.243500 O\n0.421296 0.569511 0.750144 O\n0.916559 0.071500 0.245537 O\n0.921687 0.070426 0.749965 O\n0.922973 0.567610 0.249298 O\n0.921149 0.570405 0.750625 O\n0.172331 0.429920 0.250021 O\n0.172637 0.430856 0.750773 O\n0.166052 0.925233 0.244582 O\n0.172381 0.931250 0.750044 O\n0.670059 0.430532 0.248727 O\n0.671173 0.428631 0.755790 O\n0.674147 0.929485 0.251342 O\n0.671747 0.931653 0.749793 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Sm",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-La-Mn-O-Sm",
"density": 5.947045409544889,
"density_atomic": 0.06818822487398848,
"volume": 2111.8015649492463,
"volume_molar": 8.83164325091156,
"formula_full": "La28 Sm4 Mn28 Cu4 O80",
"formula_reduced": "La7SmMn7CuO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1241.3040629,
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"updated_at": "2021-11-28T01:37:56.833000Z",
"spacegroup": 1
},
{
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