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{
"id": "mp-732286",
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"structure_string": "Sr4 Cl8 O4\n1.0\n4.775335 0.000000 0.000000\n0.000000 8.025166 0.000000\n0.000000 0.000000 10.566936\nSr Cl O\n4 8 4\ndirect\n0.250000 0.390098 0.686028 Sr\n0.250000 0.109902 0.186028 Sr\n0.750000 0.609902 0.313972 Sr\n0.750000 0.890098 0.813972 Sr\n0.750000 0.621029 0.606669 Cl\n0.750000 0.878971 0.106669 Cl\n0.250000 0.378971 0.393331 Cl\n0.250000 0.121029 0.893331 Cl\n0.750000 0.163226 0.617070 Cl\n0.750000 0.336774 0.117070 Cl\n0.250000 0.836774 0.382930 Cl\n0.250000 0.663226 0.882930 Cl\n0.750000 0.391821 0.766922 O\n0.750000 0.108179 0.266922 O\n0.250000 0.608179 0.233078 O\n0.250000 0.891821 0.733078 O\n",
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{
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"formula_full": "Ho2 H6 O6",
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},
{
"id": "mp-1002221",
"created_at": "2022-09-04T14:46:57.927573Z",
"structure_string": "Er1 H1\n1.0\n0.000000 2.435850 2.435850\n2.435850 0.000000 2.435850\n2.435850 2.435850 0.000000\nEr H\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 H\n",
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{
"id": "mp-758915",
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"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.227694 0.000000 0.000000\n2.562546 4.580368 0.000000\n-0.089275 -0.224318 -20.228672\nLi Fe B O\n3 8 8 24\ndirect\n0.674599 0.651170 0.326456 Li\n0.648105 0.673832 0.583632 Li\n0.332848 0.343154 0.451364 Li\n0.000586 0.673501 0.188108 Fe\n0.012581 0.673538 0.691773 Fe\n0.327311 0.000231 0.064067 Fe\n0.316170 0.004199 0.566126 Fe\n0.678133 0.007076 0.439166 Fe\n0.674318 0.003318 0.939245 Fe\n0.009339 0.319378 0.309451 Fe\n0.999461 0.328058 0.816129 Fe\n0.001108 0.343332 0.062907 B\n0.995575 0.334078 0.565537 B\n0.663166 0.002901 0.186302 B\n0.666120 0.006328 0.690072 B\n0.344953 0.997975 0.312607 B\n0.339589 0.000276 0.814836 B\n0.004637 0.668890 0.438877 B\n0.002133 0.662797 0.938750 B\n0.887808 0.273204 0.206829 O\n0.883931 0.269036 0.717125 O\n0.732686 0.126366 0.036489 O\n0.010818 0.601655 0.085282 O\n0.743256 0.075706 0.549827 O\n0.972932 0.575933 0.589895 O\n0.400886 0.987053 0.163988 O\n0.735967 0.658940 0.432832 O\n0.401975 0.985354 0.670922 O\n0.769535 0.705213 0.935529 O\n0.692849 0.760356 0.188150 O\n0.713368 0.774544 0.680746 O\n0.351691 0.261367 0.317143 O\n0.301759 0.236027 0.815820 O\n0.233898 0.300193 0.065154 O\n0.589286 0.975184 0.330815 O\n0.269770 0.360179 0.557759 O\n0.596694 0.009537 0.837605 O\n0.023398 0.420335 0.422579 O\n0.989442 0.403578 0.915034 O\n0.252226 0.923666 0.460701 O\n0.269932 0.876538 0.964827 O\n0.087322 0.746469 0.290121 O\n0.117616 0.730563 0.790122 O\n",
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{
"id": "mp-771000",
"created_at": "2022-09-04T14:47:02.567658Z",
"structure_string": "Li4 Ti5 Ni3 O16\n1.0\n2.912320 5.135681 0.000000\n-2.912320 5.135681 0.000000\n0.000000 0.225180 9.555297\nLi Ti Ni O\n4 5 3 16\ndirect\n0.660972 0.660972 0.103773 Li\n0.990592 0.990592 0.008120 Li\n0.000846 0.000846 0.505651 Li\n0.338962 0.338962 0.598399 Li\n0.349364 0.843827 0.779097 Ti\n0.666548 0.666548 0.498976 Ti\n0.843827 0.349364 0.779097 Ti\n0.173094 0.173094 0.270119 Ti\n0.339804 0.339804 0.003424 Ti\n0.831451 0.831451 0.791184 Ni\n0.167855 0.661209 0.289530 Ni\n0.661209 0.167855 0.289530 Ni\n0.341881 0.838781 0.407642 O\n0.521390 0.521390 0.662906 O\n0.655445 0.655445 0.897531 O\n0.005744 0.005744 0.695469 O\n0.994750 0.994750 0.198349 O\n0.838781 0.341881 0.407642 O\n0.506110 0.968427 0.656560 O\n0.968427 0.506110 0.656560 O\n0.167419 0.167419 0.902133 O\n0.838282 0.838282 0.405963 O\n0.027528 0.474125 0.157695 O\n0.474125 0.027528 0.157695 O\n0.335813 0.335813 0.387467 O\n0.178128 0.660356 0.909917 O\n0.473925 0.473925 0.164028 O\n0.660356 0.178128 0.909917 O\n",
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"formula_full": "Li4 Ti5 Ni3 O16",
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{
"id": "mp-974469",
"created_at": "2022-09-04T14:46:58.588436Z",
"structure_string": "Re2 Te2\n1.0\n1.649497 -2.857013 0.000000\n1.649497 2.857013 0.000000\n0.000000 0.000000 8.862069\nRe Te\n2 2\ndirect\n0.666667 0.333333 0.537828 Re\n0.333333 0.666667 0.037828 Re\n0.666667 0.333333 0.837172 Te\n0.333333 0.666667 0.337172 Te\n",
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"density": 12.477076873200366,
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"spacegroup": 186
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{
"id": "mp-1200910",
"created_at": "2022-09-04T14:46:56.169090Z",
"structure_string": "Li28 H20 N16\n1.0\n7.196051 0.000000 0.000000\n0.000000 7.269648 0.000000\n0.000000 0.000000 10.655715\nLi H N\n28 20 16\ndirect\n0.409894 0.510224 0.395807 Li\n0.909894 0.489776 0.604193 Li\n0.909894 0.989776 0.895807 Li\n0.409894 0.010224 0.104193 Li\n0.362285 0.433907 0.847514 Li\n0.862285 0.566093 0.152486 Li\n0.862285 0.066093 0.347514 Li\n0.362285 0.933907 0.652486 Li\n0.325162 0.503440 0.613772 Li\n0.825162 0.496560 0.386228 Li\n0.825162 0.996560 0.113772 Li\n0.325162 0.003440 0.886228 Li\n0.098438 0.752097 0.628411 Li\n0.598438 0.247903 0.371589 Li\n0.598438 0.747903 0.128411 Li\n0.098438 0.252097 0.871589 Li\n0.165262 0.732733 0.850180 Li\n0.665262 0.267267 0.149820 Li\n0.665262 0.767267 0.350180 Li\n0.165262 0.232733 0.649820 Li\n0.108867 0.690615 0.411024 Li\n0.608867 0.309385 0.588976 Li\n0.608867 0.809385 0.911024 Li\n0.108867 0.190615 0.088976 Li\n0.119199 0.805729 0.080647 Li\n0.619199 0.194271 0.919353 Li\n0.619199 0.694271 0.580647 Li\n0.119199 0.305729 0.419353 Li\n0.205283 0.521934 0.212643 H\n0.705283 0.478066 0.787357 H\n0.705283 0.978066 0.712643 H\n0.205283 0.021934 0.287357 H\n0.506033 0.499494 0.208123 H\n0.006033 0.500506 0.791877 H\n0.006033 0.000506 0.708123 H\n0.506033 0.999494 0.291877 H\n0.863914 0.858335 0.519671 H\n0.363914 0.141665 0.480329 H\n0.363914 0.641665 0.019671 H\n0.863914 0.358335 0.980329 H\n0.873147 0.662581 0.955627 H\n0.373147 0.337419 0.044373 H\n0.373147 0.837419 0.455627 H\n0.873147 0.162581 0.544373 H\n0.543157 0.625804 0.758694 H\n0.043157 0.374196 0.241306 H\n0.043157 0.874196 0.258694 H\n0.543157 0.125804 0.741306 H\n0.592476 0.498810 0.729529 N\n0.092476 0.501190 0.270471 N\n0.092476 0.001190 0.229529 N\n0.592476 0.998810 0.770471 N\n0.128316 0.489228 0.741606 N\n0.628316 0.510772 0.258394 N\n0.628316 0.010772 0.241606 N\n0.128316 0.989228 0.758394 N\n0.352061 0.728627 0.516236 N\n0.852061 0.271373 0.483764 N\n0.852061 0.771373 0.016236 N\n0.352061 0.228627 0.983764 N\n0.364505 0.778954 0.994764 N\n0.864505 0.221046 0.005236 N\n0.864505 0.721046 0.494764 N\n0.364505 0.278954 0.505236 N\n",
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{
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"created_at": "2022-09-04T14:46:55.250065Z",
"structure_string": "K2 Sb2 O6\n1.0\n4.990369 0.000000 0.000000\n2.402344 5.752292 0.000000\n2.439028 1.232135 6.255033\nK Sb O\n2 2 6\ndirect\n0.095866 0.686080 0.090786 K\n0.904134 0.313920 0.909214 K\n0.724367 0.239487 0.499159 Sb\n0.275633 0.760513 0.500841 Sb\n0.423047 0.453392 0.718185 O\n0.927168 0.958399 0.714110 O\n0.938562 0.621318 0.522249 O\n0.576953 0.546608 0.281815 O\n0.072832 0.041601 0.285890 O\n0.061438 0.378682 0.477751 O\n",
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{
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"created_at": "2022-09-04T14:46:42.080244Z",
"structure_string": "La4 Cd2 Te8\n1.0\n-4.742537 4.742537 5.061019\n4.742537 -4.742537 5.061019\n4.742537 4.742537 -5.061019\nLa Cd Te\n4 2 8\ndirect\n0.375000 0.993678 0.118678 La\n0.743678 0.625000 0.618678 La\n0.875000 0.256322 0.881322 La\n0.006322 0.125000 0.381322 La\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.136996 0.511453 0.766156 Te\n0.004703 0.738547 0.125544 Te\n0.629159 0.863004 0.374456 Te\n0.261453 0.386996 0.266156 Te\n0.613004 0.879159 0.874456 Te\n0.488547 0.254703 0.625544 Te\n0.745297 0.370841 0.233844 Te\n0.120841 0.995297 0.733844 Te\n",
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{
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"structure_string": "Li4 Cr12 O32\n1.0\n5.582658 0.000000 0.000000\n0.000000 8.136748 0.000000\n0.000000 0.000000 14.667661\nLi Cr O\n4 12 32\ndirect\n0.250000 0.499372 0.285056 Li\n0.750000 0.999372 0.214944 Li\n0.250000 0.000628 0.785056 Li\n0.750000 0.500628 0.714944 Li\n0.750000 0.238168 0.056552 Cr\n0.750000 0.646741 0.087586 Cr\n0.250000 0.031622 0.121949 Cr\n0.750000 0.531622 0.378051 Cr\n0.250000 0.146741 0.412414 Cr\n0.250000 0.738168 0.443448 Cr\n0.750000 0.261832 0.556552 Cr\n0.750000 0.853259 0.587586 Cr\n0.250000 0.468378 0.621949 Cr\n0.750000 0.968378 0.878051 Cr\n0.250000 0.353259 0.912414 Cr\n0.250000 0.761832 0.943448 Cr\n0.250000 0.973047 0.013315 O\n0.994159 0.680366 0.024952 O\n0.505841 0.680366 0.024952 O\n0.750000 0.450094 0.123971 O\n0.508189 0.139115 0.143494 O\n0.991811 0.139115 0.143494 O\n0.750000 0.766320 0.177421 O\n0.250000 0.874127 0.187420 O\n0.750000 0.374127 0.312580 O\n0.250000 0.266320 0.322579 O\n0.491811 0.639115 0.356506 O\n0.008189 0.639115 0.356506 O\n0.250000 0.950094 0.376029 O\n0.494159 0.180366 0.475048 O\n0.005841 0.180366 0.475048 O\n0.750000 0.473047 0.486685 O\n0.250000 0.526953 0.513315 O\n0.994159 0.819634 0.524952 O\n0.505841 0.819634 0.524952 O\n0.750000 0.049906 0.623971 O\n0.991811 0.360885 0.643494 O\n0.508189 0.360885 0.643494 O\n0.750000 0.733680 0.677421 O\n0.250000 0.625873 0.687420 O\n0.750000 0.125873 0.812580 O\n0.250000 0.233680 0.822579 O\n0.491811 0.860885 0.856506 O\n0.008189 0.860885 0.856506 O\n0.250000 0.549906 0.876029 O\n0.494159 0.319634 0.975048 O\n0.005841 0.319634 0.975048 O\n0.750000 0.026953 0.986685 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.9002579924932497,
"density_atomic": 0.07204245174460797,
"volume": 666.2738265788208,
"volume_molar": 8.359155767419768,
"formula_full": "Li4 Cr12 O32",
"formula_reduced": "LiCr3O8",
"formula_anonymous": "AB3C8",
"energy": -371.28463498,
"energy_per_atom": -7.735096562083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.31263498,
"band_gap": 1.6692,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.001608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.392000Z",
"spacegroup": 62
},
{
"id": "mp-1181563",
"created_at": "2022-09-04T14:47:01.371397Z",
"structure_string": "Eu2 Mn5 Al12\n1.0\n4.549675 2.626756 4.369437\n-4.549675 2.626756 4.369437\n0.000000 -5.253513 4.369437\nEu Mn Al\n2 5 12\ndirect\n0.657134 0.657134 0.657134 Eu\n0.342866 0.342866 0.342866 Eu\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.902421 0.902421 0.902421 Mn\n0.097579 0.097579 0.097579 Mn\n0.282424 0.717576 0.000000 Al\n0.717576 0.000000 0.282424 Al\n0.000000 0.282424 0.717576 Al\n0.282424 0.000000 0.717576 Al\n0.000000 0.717576 0.282424 Al\n0.717576 0.282424 0.000000 Al\n0.335815 0.335815 0.879037 Al\n0.335815 0.879037 0.335815 Al\n0.879037 0.335815 0.335815 Al\n0.664185 0.664185 0.120963 Al\n0.664185 0.120963 0.664185 Al\n0.120963 0.664185 0.664185 Al\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Mn",
"Al"
],
"chemical_system": "Al-Eu-Mn",
"density": 4.782662064369798,
"density_atomic": 0.06064244543100794,
"volume": 313.31190332052216,
"volume_molar": 9.930570439893136,
"formula_full": "Eu2 Mn5 Al12",
"formula_reduced": "Eu2Mn5Al12",
"formula_anonymous": "A2B5C12",
"energy": -116.24092556,
"energy_per_atom": -6.117943450526315,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -116.24092556,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 23.599397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.396000Z",
"spacegroup": 166
},
{
"id": "mp-26902",
"created_at": "2022-09-04T14:46:41.459330Z",
"structure_string": "Li6 Fe2 P4 O18\n1.0\n6.874149 -0.003937 0.272491\n3.432570 7.173754 0.022031\n0.004795 0.004167 7.144029\nLi Fe P O\n6 2 4 18\ndirect\n0.619226 0.728605 0.299262 Li\n0.236204 0.000412 0.996496 Li\n0.857456 0.206103 0.237469 Li\n0.086639 0.794526 0.767734 Li\n0.998351 0.505036 0.500019 Li\n0.398727 0.269222 0.697067 Li\n0.503650 0.497575 0.002188 Fe\n0.000453 0.504065 0.997572 Fe\n0.380939 0.202981 0.243484 P\n0.122944 0.753986 0.290966 P\n0.612773 0.796347 0.755069 P\n0.893082 0.245792 0.708930 P\n0.550318 0.261389 0.146124 O\n0.818896 0.747243 0.872369 O\n0.992403 0.640656 0.231514 O\n0.010738 0.058493 0.802513 O\n0.045109 0.941702 0.195323 O\n0.492232 0.009238 0.755633 O\n0.763928 0.473302 0.100637 O\n0.369023 0.637982 0.235241 O\n0.648669 0.340590 0.776678 O\n0.242637 0.526940 0.898676 O\n0.451536 0.737030 0.869971 O\n0.894475 0.244021 0.495814 O\n0.678254 0.701287 0.563545 O\n0.485133 0.990102 0.246182 O\n0.102059 0.753943 0.503893 O\n0.182766 0.256734 0.114273 O\n0.308017 0.298123 0.435919 O\n0.004429 0.376574 0.759438 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.6634632317533984,
"density_atomic": 0.08513363004776749,
"volume": 352.3871821648783,
"volume_molar": 7.073750710055529,
"formula_full": "Li6 Fe2 P4 O18",
"formula_reduced": "Li3FeP2O9",
"formula_anonymous": "AB2C3D9",
"energy": -208.32811992,
"energy_per_atom": -6.944270664,
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"updated_at": "2021-11-28T01:37:48.403000Z",
"spacegroup": 1
}
]
}