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{
"id": "mp-531687",
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"structure_string": "Nd18 F51\n1.0\n3.541385 -6.133859 0.000000\n3.541385 6.133859 0.000000\n0.000000 0.000000 21.811097\nNd F\n18 51\ndirect\n0.998650 0.655018 0.250217 Nd\n0.002350 0.657687 0.584095 Nd\n0.999803 0.656573 0.916598 Nd\n0.340479 0.999690 0.084042 Nd\n0.656770 0.000197 0.249931 Nd\n0.656368 0.001350 0.583551 Nd\n0.342313 0.344663 0.250762 Nd\n0.343427 0.343230 0.583264 Nd\n0.344982 0.343632 0.916884 Nd\n0.655806 0.656266 0.083833 Nd\n0.659211 0.659521 0.417375 Nd\n0.656596 0.655727 0.749772 Nd\n0.344273 0.000869 0.416439 Nd\n0.343734 0.999540 0.750500 Nd\n0.655337 0.997650 0.917428 Nd\n0.999131 0.343404 0.083105 Nd\n0.000460 0.344194 0.417167 Nd\n0.000310 0.340789 0.750708 Nd\n0.994807 0.998871 0.081558 F\n0.060259 0.689498 0.025878 F\n0.060242 0.692495 0.359454 F\n0.311745 0.937144 0.194596 F\n0.310627 0.940536 0.526723 F\n0.309466 0.937821 0.860827 F\n0.059464 0.370091 0.193390 F\n0.062179 0.371645 0.527494 F\n0.062856 0.374601 0.861262 F\n0.336313 0.669395 0.103554 F\n0.333081 0.663687 0.436888 F\n0.004064 0.005193 0.414892 F\n0.998729 0.002153 0.583400 F\n0.001129 0.995936 0.748225 F\n0.330605 0.666919 0.770221 F\n0.332834 0.667040 0.273136 F\n0.334206 0.667166 0.606469 F\n0.332960 0.665794 0.939802 F\n0.307505 0.367747 0.026120 F\n0.310502 0.370761 0.692545 F\n0.629239 0.939741 0.359211 F\n0.632253 0.939758 0.692787 F\n0.367785 0.308922 0.140020 F\n0.368065 0.312127 0.471237 F\n0.366714 0.309559 0.806582 F\n0.628355 0.690534 0.194161 F\n0.625399 0.688255 0.527929 F\n0.629909 0.689373 0.860056 F\n0.371092 0.069387 0.307584 F\n0.362336 0.053195 0.640095 F\n0.380820 0.061638 0.973958 F\n0.680818 0.619180 0.307291 F\n0.698295 0.628908 0.640918 F\n0.690859 0.637664 0.973429 F\n0.665868 0.332909 0.061403 F\n0.667041 0.334132 0.394736 F\n0.667091 0.332959 0.728069 F\n0.667311 0.332243 0.227960 F\n0.664933 0.332689 0.561293 F\n0.667757 0.335067 0.894626 F\n0.944061 0.631935 0.804571 F\n0.942845 0.633286 0.139915 F\n0.941136 0.632215 0.473354 F\n0.687873 0.055939 0.137904 F\n0.690441 0.057155 0.473248 F\n0.691078 0.058864 0.806687 F\n0.946805 0.309141 0.306762 F\n0.938362 0.319182 0.640624 F\n0.930613 0.301705 0.974251 F\n0.997847 0.996576 0.250067 F\n0.003424 0.001271 0.916734 F\n",
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"formula_full": "Nd18 F51",
"formula_reduced": "Nd6F17",
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"updated_at": "2021-11-28T01:37:03.902000Z",
"spacegroup": 145
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{
"id": "mp-757622",
"created_at": "2022-09-04T14:45:18.467756Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.736197 0.000000 0.000000\n4.849339 8.476776 0.000000\n0.042292 0.067938 14.272675\nLi V P O\n6 6 16 58\ndirect\n0.694155 0.082760 0.055259 Li\n0.084429 0.226476 0.058489 Li\n0.225337 0.682438 0.056593 Li\n0.092783 0.675327 0.559316 Li\n0.316332 0.910069 0.937042 Li\n0.982952 0.054291 0.504457 Li\n0.997524 0.435714 0.253054 V\n0.997949 0.565338 0.752862 V\n0.567387 0.429891 0.746395 V\n0.440307 0.562109 0.255174 V\n0.564805 0.998726 0.256870 V\n0.434335 0.005508 0.738006 V\n0.681581 0.087719 0.840378 P\n0.696734 0.221572 0.343743 P\n0.218720 0.082740 0.340341 P\n0.333812 0.331799 0.133949 P\n0.329430 0.341016 0.629051 P\n0.092301 0.225634 0.841927 P\n0.917045 0.306763 0.661322 P\n0.231785 0.679348 0.842136 P\n0.772145 0.313908 0.159321 P\n0.087660 0.685005 0.342856 P\n0.911837 0.774239 0.162736 P\n0.668071 0.665785 0.369238 P\n0.658440 0.669868 0.865109 P\n0.783592 0.914699 0.659405 P\n0.307084 0.775493 0.660722 P\n0.319821 0.909755 0.158237 P\n0.803202 0.995190 0.577225 O\n0.654684 0.087898 0.330555 O\n0.763345 0.229860 0.075609 O\n0.658410 0.256022 0.828847 O\n0.522216 0.095484 0.815158 O\n0.479563 0.180764 0.177221 O\n0.381214 0.079611 0.329708 O\n0.246304 0.995182 0.068195 O\n0.260498 0.079239 0.833210 O\n0.479932 0.332231 0.675233 O\n0.537595 0.382073 0.330156 O\n0.326560 0.190376 0.671269 O\n0.334940 0.331980 0.029691 O\n0.328381 0.344836 0.525274 O\n0.180920 0.334383 0.173393 O\n0.382093 0.520700 0.823322 O\n0.338353 0.478413 0.176323 O\n0.085429 0.258065 0.328576 O\n0.993659 0.208844 0.757571 O\n0.997588 0.209407 0.578993 O\n0.019118 0.232391 0.934197 O\n0.100308 0.378897 0.820684 O\n0.182953 0.491283 0.671247 O\n0.916875 0.340595 0.159980 O\n0.091215 0.525445 0.324352 O\n0.258398 0.655851 0.327779 O\n0.798491 0.207845 0.251957 O\n0.788742 0.204052 0.429086 O\n0.200781 0.792185 0.581854 O\n0.740789 0.348000 0.668006 O\n0.921806 0.462729 0.672763 O\n0.085368 0.656850 0.833773 O\n0.813642 0.517000 0.323546 O\n0.905521 0.619803 0.178971 O\n0.008476 0.767667 0.080697 O\n0.021037 0.754593 0.435106 O\n0.987044 0.799624 0.258762 O\n0.917736 0.738005 0.664587 O\n0.654677 0.526388 0.818847 O\n0.619564 0.474313 0.178860 O\n0.814864 0.659020 0.820737 O\n0.658675 0.668248 0.968953 O\n0.668947 0.665282 0.472537 O\n0.671235 0.812860 0.324425 O\n0.462143 0.615956 0.668907 O\n0.518056 0.669456 0.323528 O\n0.741879 0.918702 0.162388 O\n0.801424 0.986738 0.757513 O\n0.745003 0.013949 0.932504 O\n0.620296 0.917864 0.668464 O\n0.514780 0.822328 0.823541 O\n0.478396 0.903385 0.179792 O\n0.341199 0.741529 0.160673 O\n0.239258 0.754061 0.932353 O\n0.213081 0.798866 0.759097 O\n0.347224 0.911493 0.664131 O\n0.197145 0.006149 0.423712 O\n0.203354 0.003321 0.243857 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
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"V",
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"O"
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"chemical_system": "Li-O-P-V",
"density": 2.496336234013496,
"density_atomic": 0.07300843092590227,
"volume": 1177.946148264481,
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"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.94614774,
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"updated_at": "2021-11-28T01:36:58.196000Z",
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},
{
"id": "mp-1236234",
"created_at": "2022-09-04T14:45:18.481509Z",
"structure_string": "Li1 Dy2 Nb2 O8\n1.0\n-3.689544 3.726218 3.377972\n3.726218 -3.689544 3.377972\n3.635223 3.635223 -3.337677\nLi Dy Nb O\n1 2 2 8\ndirect\n0.364832 0.635168 0.250000 Li\n0.643077 0.356923 0.250000 Dy\n0.368248 0.631752 0.750000 Dy\n0.882071 0.117929 0.750000 Nb\n0.104019 0.895981 0.250000 Nb\n0.669968 0.108132 0.915609 O\n0.255088 0.310089 0.960809 O\n0.891868 0.330032 0.584391 O\n0.689911 0.744912 0.539191 O\n0.302382 0.274464 0.430841 O\n0.725536 0.697619 0.069159 O\n0.119659 0.652076 0.389541 O\n0.347924 0.880341 0.110459 O\n",
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"elements": [
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"formula_full": "Li1 Dy2 Nb2 O8",
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{
"id": "mp-1075793",
"created_at": "2022-09-04T14:45:18.486389Z",
"structure_string": "Mg12 Si8\n1.0\n5.209022 0.000000 0.000000\n0.973697 5.304000 0.000000\n0.368309 1.706429 14.007363\nMg Si\n12 8\ndirect\n0.584886 0.439422 0.754510 Mg\n0.149913 0.034955 0.758237 Mg\n0.676331 0.874742 0.870759 Mg\n0.062674 0.599828 0.629709 Mg\n0.937326 0.400172 0.370291 Mg\n0.792467 0.288319 0.001079 Mg\n0.850087 0.965045 0.241763 Mg\n0.415114 0.560578 0.245490 Mg\n0.766654 0.890082 0.467191 Mg\n0.323669 0.125258 0.129241 Mg\n0.207533 0.711681 0.998921 Mg\n0.233346 0.109918 0.532809 Mg\n0.305001 0.217584 0.931829 Si\n0.699851 0.374663 0.545989 Si\n0.061309 0.532292 0.819817 Si\n0.635860 0.002320 0.663466 Si\n0.300149 0.625337 0.454011 Si\n0.694999 0.782416 0.068171 Si\n0.364140 0.997680 0.336534 Si\n0.938691 0.467708 0.180183 Si\n",
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"elements": [
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"volume": 387.0045674017418,
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"formula_full": "Mg12 Si8",
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"spacegroup": 2
},
{
"id": "mp-754169",
"created_at": "2022-09-04T14:45:18.494094Z",
"structure_string": "Li3 Co4 Sn1 O8\n1.0\n3.032107 5.193004 0.000000\n-3.032107 5.193004 0.000000\n0.000000 3.518600 4.972671\nLi Co Sn O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Sn\n0.255298 0.255298 0.262151 O\n0.253363 0.740198 0.760126 O\n0.740198 0.253363 0.760126 O\n0.750393 0.750393 0.266036 O\n0.249607 0.249607 0.733964 O\n0.259802 0.746637 0.239874 O\n0.746637 0.259802 0.239874 O\n0.744702 0.744702 0.737849 O\n",
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"formula_full": "Li3 Co4 Sn1 O8",
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"energy": -104.90940548,
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},
{
"id": "mp-1203386",
"created_at": "2022-09-04T14:45:18.526629Z",
"structure_string": "K8 H12 Ir4 N4 Cl20\n1.0\n7.041246 0.000000 0.000000\n0.000000 10.151839 0.000000\n0.000000 0.000000 13.802734\nK H Ir N Cl\n8 12 4 4 20\ndirect\n0.868856 0.501391 0.346759 K\n0.631144 0.998609 0.846759 K\n0.131144 0.001391 0.653241 K\n0.368856 0.498609 0.153241 K\n0.131144 0.498609 0.653241 K\n0.368856 0.001391 0.153241 K\n0.868856 0.998609 0.346759 K\n0.631144 0.501391 0.846759 K\n0.080981 0.832176 0.995867 H\n0.419019 0.667824 0.495867 H\n0.919019 0.332177 0.004133 H\n0.580981 0.167824 0.504133 H\n0.919019 0.167824 0.004133 H\n0.580981 0.332177 0.504133 H\n0.080981 0.667824 0.995867 H\n0.419019 0.832176 0.495867 H\n0.922390 0.750000 0.932121 H\n0.577610 0.750000 0.432121 H\n0.077610 0.250000 0.067879 H\n0.422390 0.250000 0.567879 H\n0.813614 0.750000 0.114139 Ir\n0.686386 0.750000 0.614139 Ir\n0.186386 0.250000 0.885861 Ir\n0.313614 0.250000 0.385861 Ir\n0.994917 0.750000 0.996685 N\n0.505083 0.750000 0.496685 N\n0.005083 0.250000 0.003315 N\n0.494917 0.250000 0.503315 N\n0.085293 0.750000 0.215347 Cl\n0.414707 0.750000 0.715347 Cl\n0.914707 0.250000 0.784653 Cl\n0.585293 0.250000 0.284653 Cl\n0.817009 0.516849 0.110945 Cl\n0.682991 0.983151 0.610945 Cl\n0.182991 0.016849 0.889055 Cl\n0.317009 0.483151 0.389055 Cl\n0.182991 0.483151 0.889055 Cl\n0.317009 0.016849 0.389055 Cl\n0.817009 0.983151 0.110945 Cl\n0.682991 0.516849 0.610945 Cl\n0.547888 0.750000 0.006564 Cl\n0.952112 0.750000 0.506564 Cl\n0.452112 0.250000 0.993436 Cl\n0.047888 0.250000 0.493436 Cl\n0.607462 0.750000 0.253864 Cl\n0.892538 0.750000 0.753864 Cl\n0.392538 0.250000 0.746136 Cl\n0.107462 0.250000 0.246136 Cl\n",
"nsites": 48,
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"elements": [
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"H",
"Ir",
"N",
"Cl"
],
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"density": 3.128462307195342,
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"volume": 986.6414520520216,
"volume_molar": 12.37852854980847,
"formula_full": "K8 H12 Ir4 N4 Cl20",
"formula_reduced": "K2H3IrNCl5",
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"energy": -217.61901586,
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{
"id": "mp-1095512",
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"structure_string": "Nd4 Fe4 Si4\n1.0\n0.000000 -3.858044 0.000000\n-5.277985 0.000000 0.000000\n0.000000 0.000000 -10.406060\nNd Fe Si\n4 4 4\ndirect\n0.750000 0.749128 0.028834 Nd\n0.750000 0.249069 0.471172 Nd\n0.250000 0.250931 0.971172 Nd\n0.250000 0.750872 0.528834 Nd\n0.750000 0.245929 0.196397 Fe\n0.750000 0.745977 0.303853 Fe\n0.250000 0.754023 0.803853 Fe\n0.250000 0.254071 0.696397 Fe\n0.750000 0.503121 0.749852 Si\n0.750000 0.003640 0.749891 Si\n0.250000 0.496360 0.249891 Si\n0.250000 0.996879 0.249852 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 7.152382567264275,
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"formula_full": "Nd4 Fe4 Si4",
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{
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