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{
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"structure_string": "Li6 Mn4 P6 O24\n1.0\n8.000802 -4.249696 0.000000\n8.000802 4.249696 0.000000\n5.743538 0.000000 7.006035\nLi Mn P O\n6 4 6 24\ndirect\n0.735545 0.078299 0.337569 Li\n0.264455 0.921701 0.662431 Li\n0.337569 0.735545 0.078299 Li\n0.921701 0.662431 0.264455 Li\n0.078299 0.337569 0.735545 Li\n0.662431 0.264455 0.921701 Li\n0.346569 0.346569 0.346569 Mn\n0.653431 0.653431 0.653431 Mn\n0.146181 0.146181 0.146181 Mn\n0.853819 0.853819 0.853819 Mn\n0.458563 0.043552 0.747457 P\n0.541437 0.956448 0.252543 P\n0.252543 0.541437 0.956448 P\n0.956448 0.252543 0.541437 P\n0.043552 0.747457 0.458563 P\n0.747457 0.458563 0.043552 P\n0.541586 0.152519 0.209158 O\n0.389447 0.988341 0.201421 O\n0.167141 0.532082 0.495277 O\n0.458414 0.847481 0.790842 O\n0.504723 0.832859 0.467918 O\n0.832859 0.467918 0.504723 O\n0.863032 0.128062 0.746761 O\n0.253239 0.136968 0.871938 O\n0.152519 0.209158 0.541586 O\n0.467918 0.504723 0.832859 O\n0.011659 0.798579 0.610553 O\n0.610553 0.011659 0.798579 O\n0.209158 0.541586 0.152519 O\n0.128062 0.746761 0.863032 O\n0.847481 0.790842 0.458414 O\n0.495277 0.167141 0.532082 O\n0.201421 0.389447 0.988341 O\n0.790842 0.458414 0.847481 O\n0.988341 0.201421 0.389447 O\n0.798579 0.610553 0.011659 O\n0.871938 0.253239 0.136968 O\n0.746761 0.863032 0.128062 O\n0.532082 0.495277 0.167141 O\n0.136968 0.871938 0.253239 O\n",
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},
{
"id": "mp-980936",
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"structure_string": "Y10 In8 Pd4\n1.0\n3.662293 0.000000 0.000000\n0.000000 8.122049 0.000000\n0.000000 0.000000 18.369847\nY In Pd\n10 8 4\ndirect\n0.500000 0.240350 0.781647 Y\n0.500000 0.759650 0.218353 Y\n0.500000 0.259650 0.281647 Y\n0.500000 0.740350 0.718353 Y\n0.500000 0.119460 0.581385 Y\n0.500000 0.880540 0.418615 Y\n0.500000 0.380540 0.081385 Y\n0.500000 0.619460 0.918615 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.078929 0.150309 In\n0.000000 0.921071 0.849691 In\n0.000000 0.421071 0.650309 In\n0.000000 0.578929 0.349691 In\n0.000000 0.209624 0.431766 In\n0.000000 0.790376 0.568234 In\n0.000000 0.290376 0.931766 In\n0.000000 0.709624 0.068234 In\n0.000000 0.026220 0.695014 Pd\n0.000000 0.973780 0.304986 Pd\n0.000000 0.473780 0.195014 Pd\n0.000000 0.526220 0.804986 Pd\n",
"nsites": 22,
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"density": 6.7868543490909286,
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"formula_full": "Y10 In8 Pd4",
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},
{
"id": "mp-1221726",
"created_at": "2022-09-04T14:47:28.684667Z",
"structure_string": "Mn4 In1 Sb3\n1.0\n2.031683 -3.518978 0.000000\n2.031683 3.518978 0.000000\n0.000000 0.000000 11.310663\nMn In Sb\n4 1 3\ndirect\n0.000000 0.000000 0.128756 Mn\n0.000000 0.000000 0.623109 Mn\n0.000000 0.000000 0.376891 Mn\n0.000000 0.000000 0.871244 Mn\n0.666667 0.333333 0.000000 In\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.249195 Sb\n0.333333 0.666667 0.750805 Sb\n",
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"spacegroup": 187
},
{
"id": "mp-9457",
"created_at": "2022-09-04T14:47:28.686582Z",
"structure_string": "Ca6 Re2 O12\n1.0\n5.858503 0.000000 0.000000\n0.000000 5.574591 0.000000\n0.000000 5.564745 8.072605\nCa Re O\n6 2 12\ndirect\n0.558613 0.227437 0.256563 Ca\n0.058613 0.772563 0.243437 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.941387 0.227437 0.756563 Ca\n0.441387 0.772563 0.743437 Ca\n0.000000 0.500000 0.000000 Re\n0.500000 0.500000 0.500000 Re\n0.552618 0.388476 0.725716 O\n0.052618 0.611524 0.774284 O\n0.447382 0.611524 0.274284 O\n0.947382 0.388476 0.225716 O\n0.775609 0.737764 0.429459 O\n0.275609 0.262236 0.070541 O\n0.224391 0.262236 0.570541 O\n0.724391 0.737764 0.929459 O\n0.176158 0.835149 0.949666 O\n0.676158 0.164851 0.550334 O\n0.823842 0.164851 0.050334 O\n0.323842 0.835149 0.449666 O\n",
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"density": 5.069487530122824,
"density_atomic": 0.07586066180234396,
"volume": 263.6412539098365,
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"formula_full": "Ca6 Re2 O12",
"formula_reduced": "Ca3ReO6",
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"spacegroup": 14
},
{
"id": "mp-1205970",
"created_at": "2022-09-04T14:47:28.687034Z",
"structure_string": "Tm4 Mg2 Cu4\n1.0\n0.000000 0.000000 3.526256\n7.608632 0.000000 0.000000\n0.000000 7.608632 0.000000\nTm Mg Cu\n4 2 4\ndirect\n0.500000 0.170638 0.670638 Tm\n0.500000 0.829362 0.329362 Tm\n0.500000 0.329362 0.170638 Tm\n0.500000 0.670638 0.829362 Tm\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.621495 0.121495 Cu\n0.000000 0.378505 0.878505 Cu\n0.000000 0.878505 0.621495 Cu\n0.000000 0.121495 0.378505 Cu\n",
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"volume": 204.13947666159436,
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"formula_full": "Tm4 Mg2 Cu4",
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"formula_anonymous": "AB2C2",
"energy": -39.94475327,
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{
"id": "mp-1027772",
"created_at": "2022-09-04T14:47:28.688154Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n1.654521 -2.865714 0.000000\n1.654521 2.865714 0.000000\n0.000000 0.000000 39.439474\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333333 0.666667 0.420004 Te\n0.333333 0.666667 0.517065 Te\n0.000000 0.000000 0.093906 Mo\n0.000000 0.000000 0.468516 Mo\n0.333333 0.666667 0.281377 Mo\n0.333333 0.666667 0.659080 W\n0.000000 0.000000 0.701839 Se\n0.000000 0.000000 0.616268 Se\n0.000000 0.000000 0.320151 S\n0.333333 0.666667 0.055169 S\n0.333333 0.666667 0.132669 S\n0.000000 0.000000 0.242704 S\n",
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],
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"formula_full": "Te2 Mo3 W1 Se2 S4",
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"spacegroup": 156
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{
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"created_at": "2022-09-04T14:47:28.776487Z",
"structure_string": "K4 Sb4 Se8\n1.0\n6.595472 0.000000 0.000000\n0.000000 6.659863 0.000000\n0.000000 5.149821 12.516576\nK Sb Se\n4 4 8\ndirect\n0.737918 0.135910 0.879727 K\n0.262082 0.864090 0.120273 K\n0.737918 0.864090 0.620273 K\n0.262082 0.135910 0.379727 K\n0.798044 0.418570 0.121126 Sb\n0.201956 0.581430 0.878874 Sb\n0.798044 0.581430 0.378874 Sb\n0.201956 0.418570 0.621126 Sb\n0.189592 0.628798 0.385785 Se\n0.810408 0.371202 0.614215 Se\n0.189592 0.371202 0.114215 Se\n0.810408 0.628798 0.885785 Se\n0.229175 0.787431 0.644946 Se\n0.770825 0.212569 0.355054 Se\n0.229175 0.212569 0.855054 Se\n0.770825 0.787431 0.144946 Se\n",
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{
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"structure_string": "Mg4 As4 W4 O20\n1.0\n6.081821 0.000000 0.000000\n0.000000 7.976650 0.000000\n0.000000 0.000000 9.245807\nMg As W O\n4 4 4 20\ndirect\n0.989019 0.650652 0.872124 Mg\n0.510981 0.349348 0.372124 Mg\n0.010981 0.150652 0.627876 Mg\n0.489019 0.849348 0.127876 Mg\n0.434984 0.326991 0.694425 As\n0.065016 0.673009 0.194425 As\n0.565016 0.826991 0.805575 As\n0.934984 0.173009 0.305575 As\n0.270359 0.744806 0.522750 W\n0.229641 0.255194 0.022750 W\n0.729641 0.244806 0.977250 W\n0.770359 0.755194 0.477250 W\n0.522600 0.583939 0.463466 O\n0.977400 0.416061 0.963466 O\n0.477400 0.083939 0.036534 O\n0.022600 0.916061 0.536534 O\n0.328720 0.248002 0.533037 O\n0.171280 0.751998 0.033037 O\n0.671280 0.748002 0.966963 O\n0.828720 0.251998 0.466963 O\n0.726602 0.192620 0.775467 O\n0.773398 0.807380 0.275467 O\n0.273398 0.692620 0.724533 O\n0.226602 0.307380 0.224533 O\n0.228861 0.210714 0.795695 O\n0.271139 0.789286 0.295695 O\n0.771139 0.710714 0.704305 O\n0.728861 0.289286 0.204305 O\n0.016975 0.594005 0.471928 O\n0.483025 0.405995 0.971928 O\n0.983025 0.094005 0.028072 O\n0.516975 0.905995 0.528072 O\n",
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{
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"structure_string": "Ba2 Na4 V4 Cu2 O16\n1.0\n2.926566 4.750187 0.000000\n-2.926566 4.750187 0.000000\n0.000000 0.867680 14.164457\nBa Na V Cu O\n2 4 4 2 16\ndirect\n0.871686 0.128314 0.750000 Ba\n0.128314 0.871686 0.250000 Ba\n0.260517 0.421486 0.588690 Na\n0.739483 0.578514 0.411310 Na\n0.578514 0.739483 0.911310 Na\n0.421486 0.260517 0.088690 Na\n0.589298 0.769769 0.628348 V\n0.769769 0.589298 0.128348 V\n0.230231 0.410702 0.871652 V\n0.410702 0.230231 0.371652 V\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.757826 0.128280 0.393119 O\n0.871720 0.242174 0.106881 O\n0.242174 0.871720 0.606881 O\n0.128280 0.757826 0.893119 O\n0.300809 0.994031 0.416061 O\n0.005969 0.699191 0.083939 O\n0.699191 0.005969 0.583939 O\n0.994031 0.300809 0.916061 O\n0.355708 0.278317 0.252562 O\n0.721683 0.644292 0.247438 O\n0.644292 0.721683 0.747438 O\n0.278317 0.355708 0.752562 O\n0.790831 0.469057 0.577057 O\n0.530943 0.209169 0.922943 O\n0.469057 0.790831 0.077057 O\n0.209169 0.530943 0.422943 O\n",
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{
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"structure_string": "Zr8 N8 O4\n1.0\n3.151701 0.000000 0.000000\n0.000000 8.555252 0.000000\n0.000000 0.000000 8.605288\nZr N O\n8 8 4\ndirect\n0.250000 0.001292 0.181776 Zr\n0.750000 0.178757 0.494696 Zr\n0.750000 0.321244 0.994696 Zr\n0.250000 0.498708 0.681776 Zr\n0.750000 0.501292 0.318224 Zr\n0.250000 0.678756 0.005304 Zr\n0.250000 0.821244 0.505304 Zr\n0.750000 0.998708 0.818224 Zr\n0.250000 0.055516 0.624331 N\n0.250000 0.133017 0.952355 N\n0.250000 0.366983 0.452355 N\n0.250000 0.444484 0.124331 N\n0.750000 0.555516 0.875669 N\n0.750000 0.633017 0.547645 N\n0.750000 0.866983 0.047645 N\n0.750000 0.944484 0.375669 N\n0.750000 0.190063 0.226270 O\n0.750000 0.309937 0.726270 O\n0.250000 0.690063 0.273730 O\n0.250000 0.809937 0.773730 O\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -194.25096578,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:09.339000Z",
"spacegroup": 62
},
{
"id": "mp-1079094",
"created_at": "2022-09-04T14:47:28.708263Z",
"structure_string": "Sb4 Te6\n1.0\n0.000000 -5.720675 0.000000\n-5.412656 2.860338 6.817537\n-5.241226 0.000000 -2.329814\nSb Te\n4 6\ndirect\n0.177544 0.355087 0.241308 Sb\n0.822456 0.644913 0.758692 Sb\n0.009509 0.019018 0.746489 Sb\n0.990491 0.980982 0.253511 Sb\n0.190733 0.381465 0.736129 Te\n0.809267 0.618535 0.263871 Te\n0.378443 0.756885 0.686762 Te\n0.621557 0.243115 0.313238 Te\n0.383832 0.767665 0.188930 Te\n0.616168 0.232335 0.811070 Te\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sb",
"Te"
],
"chemical_system": "Sb-Te",
"density": 7.521368906620195,
"density_atomic": 0.03615942511751741,
"volume": 276.5530692896859,
"volume_molar": 16.654415108725214,
"formula_full": "Sb4 Te6",
"formula_reduced": "Sb2Te3",
"formula_anonymous": "A2B3",
"energy": -34.54059178,
"energy_per_atom": -3.454059178,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -32.00859178,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0008433,
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"updated_at": "2021-11-28T01:38:12.392000Z",
"spacegroup": 12
},
{
"id": "mp-774326",
"created_at": "2022-09-04T14:47:28.714170Z",
"structure_string": "Ni6 O2 F10\n1.0\n3.352476 4.522014 0.000000\n-3.352476 4.522014 0.000000\n0.000000 2.668496 6.770874\nNi O F\n6 2 10\ndirect\n0.329498 0.329498 0.161000 Ni\n0.338172 0.338172 0.674212 Ni\n0.663853 0.663853 0.339283 Ni\n0.663933 0.663933 0.827823 Ni\n0.000737 0.000737 0.499445 Ni\n0.004643 0.004643 0.000813 Ni\n0.232160 0.232160 0.964459 O\n0.565815 0.565815 0.630494 O\n0.968774 0.363512 0.333504 F\n0.636760 0.030160 0.666681 F\n0.104129 0.104129 0.700506 F\n0.430008 0.430008 0.367649 F\n0.768015 0.768015 0.035512 F\n0.898471 0.898471 0.297702 F\n0.697648 0.303710 0.000366 F\n0.030160 0.636760 0.666681 F\n0.363512 0.968774 0.333504 F\n0.303710 0.697648 0.000366 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ni",
"O",
"F"
],
"chemical_system": "F-Ni-O",
"density": 4.644051631208123,
"density_atomic": 0.0876799305945907,
"volume": 205.29213330730542,
"volume_molar": 6.8683229094293194,
"formula_full": "Ni6 O2 F10",
"formula_reduced": "Ni3OF5",
"formula_anonymous": "AB3C5",
"energy": -99.63209933,
"energy_per_atom": -5.5351166294444445,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -78.39209933,
"band_gap": 0.3341,
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"is_magnetic": true,
"total_magnetization": 13.9998868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.582000Z",
"spacegroup": 8
}
]
}